Application du modèle métal-carbone en liaisons fortes à la croissance de nanostructures de carbone
|
|
- Kory Young
- 6 years ago
- Views:
Transcription
1 Application du modèle métal-carbone en liaisons fortes à la croissance de nanostructures de carbone M. Diarra, H. Amara, F. Ducastelle C. Bichara LEM CNRS and ONERA CINaM - CNRS and Aix-Marseille Université
2 Why trying to make Single Wall Carbon Nanotubes? They are cute? It s rolled graphene? Outstanding features : mechanical properties; aspect ratio; quasi 1-dimensional metallic or semiconducting depending on its «chirality» controlling chirality during growth quite challenging! 2
3 Applications Transparent Conducting films : Smartphones already on Chinese market (Foxconn + Tsinghua Univ.) Flexible electronics: Nature Nanotech 6, 156 (2011) (Nagoya + Aalto Univ.) Carbon Nanotube Computer Nature 501, 7468, (2013) (Stanford Univ.) Christophe Bichara 3
4 Chemical Vapor Deposition 1) Decomposition of a carbon bearing precursor (e. g. : C 2 H 2, CH 4, CO, ) catalyzed by metallic Nanoparticle 2) Nucleation and growth of a CNT K or Carbon NT Zhu et al., Small 2005 Metal Nanoparticle Fe, Ni, Co Carbon NT Christophe Bichara Substrate e. g. SiO x, Al 2 O 3 4
5 In situ video of SWNT growth Titan ETEM Accelerating voltage: 300 kv, Tip growth Co NP s on MgO CO pressure: < 10 mbar. Temperature: 600 o C~ 700 o C Courtesy : Maoshuai He + + E. Kauppinen (Aalto Univ. Finland) Microscope at DTU (Denmark) Christophe Bichara 5
6 What we can do now by atomistic computer simulation start growth Final Nickel nanoparticle with 147 atoms (1.3 nm diameter) Size is almost comparable to experiments (x 2-4) Time scale is still challenging Christophe Bichara 6
7 Today s menu Simulation tools o Tight Binding model for Ni+C and Grand Canonical Monte Carlo o Check of Bulk Carbon solubility Solubility of carbon in Ni nanoparticles o Size and Temperature dependance, state of NPs o Wetting properties Growth mechanisms o Carbon incorporation via C chains o Nanotubes : narrow chemical potential + temperature window o Graphene : easier than SWNT s? o Role of dissolved C? Christophe Bichara 7
8 Tight binding model Total energy is a sum of local terms : E E Eni (E)dE f i Band structure term Local densities of states 1 2 V(r ij ) i,j Empirical repulsive term Moments method (order N and fast) : Local DOS on red atom depends on - 1 st neighbors (2 nd moment); cut off = 2.7 Å for C nd neighbors (4 th moment) 4 th moment and beyond : directional bonding (p) Parameters (fitted on experimental data and DFT calculations) : Energy levels, hopping integrals, repulsion, cut off dist. Amara et al. Phys. Rev. B 73, (2006) Phys. Rev. B 79, (2009) J. H. Los et al. Phys. Rev. B 84, (2011) Christophe Bichara 8
9 Grand Canonical Monte Carlo Idea is to mimic complex CVD reaction C insertion C removal e.g. C 2 H 2 2 C + H 2 With P, T, H 2, O 2, H 2 O, Ar etc We neglect all the thermochemistry and assume we simply have: Atoms displacts Carbon atoms Ni cluster close to the surface At a given chemical potential Random changes in configurations (atoms displacements, insertion, removal, ) Accepted according to thermodynamic criterion Drives system towards thermodynamic equilibrium Christophe Bichara 9
10 Importance of chemical potential to control C incorporation T = 1200 K ; 10 relaxation steps/atom = unphysical! Mu_C = ev / C Mu_C = -4.5 ev / C Low carbon chemical potential : only favorable incorporation sites accepted Chains growing on surface Higher carbon chemical potential : Less selective incorporation More disordered structures 10/30
11 Internal energy (ev/ at.) Melting of small Ni clusters Melting temperature of Ni clusters Melting temperatures Temperature (K) Pure Ni clusters with more than 55 atoms are solid up to 1400 K in our model Extrapolated (Gibbs-Thompson) 2360 K «Exact» calculated 2050 K Experimental 1728 K Christophe Bichara 11
12 Carbon solubility in bulk Ni Liquid Ni+C Crystal Ni+C Temperature rescaled to compare with experimental phase diagram Calculated solubility limit below 5% in crystal Christophe Bichara 12
13 How does carbon solubility change at nanoscale? Simple idea. : Nanosize induces Laplace Pressure (~ γ / R) inside NP Assumes that surface energy remains constant when C is adsorbed C in interstitial sites Smaller size induce more pressure and hence smaller solubility Harutyunyan et al. PRL 100, (2008) Christophe Bichara Carbon on Fe DFT 0 K PRB 82, (2010) 13
14 Carbon solubility in nanoparticles? Calculate «sorption» isotherms: Mole fraction of carbon inside Ni NP, as a function of C chemical pot. At different temperatures For different Nano Particle sizes Diameter (nm) Christophe Bichara
15 Carbon solubility in nanoparticles: effect of particle size At given μ C, smaller clusters have larger C concentration Solubility limit slightly larger for smaller NPs depends on the state of the NP μ C region for growth Christophe Bichara 15
16 State of Nanoparticles Order parameter S : Core : crystalline (S > 6) Outer shell : liquid or amorphous (S < 2) P. Steinhardt, D. Nelson, and M. Ronchetti, Bond-orientational order in liquids and glasses, Phys. Rev. B, 28, 2, , Towards a phase diagram : In this example, nanoparticles are molten for % C > 10 % 16
17 Carbon solubility in nanoparticles: effect of particle size Molten Melting line? Crystalline core/ Molten shell Christophe Bichara 17
18 Effect of C solubility on wetting of NP on graphite/ene? Sessile drop method to measure contact angle of macroscopic Ni drops on graphite: o Pure Ni wets graphite Θ = 50 o Θ > 90 for C wt% > 2.5 o Same for Co and Fe Yu V. Naidich et al What about : o Nanosized particles? o Plays a role for SWNT growth? Christophe Bichara 18
19 Wetting of Ni+C nanoparticles on graphene 405 Ni 1000 K 1400 K 405 Ni +11 % C 405 Ni + 24 % C Carbon rich Ni nanoparticles tend to dewet graphene 1400 K Relaxed at 0 K Christophe Bichara 19
20 Under correct (μ C, T) conditions : tube grows! Starting configuration Last configuration Tube cap tends to dewet from catalyst NP when C is incorporated in Ni Tube walls develop through polyyne chains no evidence for C 2 dimers addition Still challenging : o (µ C, T) conditions to grow defectless tube o Effect of tube chirality? Christophe Bichara 20
21 Nucleation and growth of multiwall tube Yoshida et al., Nano Letters 2008 Two steps 1) Metal NP is deformed and sticking to the carbon wall 2) Quick detachment and retraction of NP after some delay. Looks very similar to what we see in simulated system Christophe Bichara 21
22 Dewetting when C concentration is large enough Christophe M. Diarra Bichara et al. Phys. Rev. Lett. 109, (2012) 22
23 If Carbon is removed from the NanoParticle ( easy to do on a computer ) One recovers wetting conditions, Nanoparticle reenters inside tube Could explain formation of bamboo tubes Stop and go growth observed by in situ TEM M. Diarra et al. Phys. Rev. Lett. 109, (2012) Christophe Bichara 23
24 Competing growth kinetics NP dewetting Wall growth Starting conf. Dewetting ~ wall growth efficient growth Dewetting > wall growth NP detaches Wall growth > dewetting NP encapsulation Christophe Bichara 24
25 Graphene growth Top view Side view Using similar method, we can grow graphene on Ni (111) surface, starting from a C 10 nucleus o 1000 K o Almost perfect graphene structure o Carbon atoms dissolved in bulk Ni See : Amara et al. PRB 73, (2006) Haghighatpanah et al. PRB 85, (2012) Christophe Bichara 25
26 Graphene formation : C incorporation in/on Ni slab We get same three regimes as in Eisenberg et al. Thick amorphous C layer Graphene layer (128 C atoms for 64 Ni) C atoms on Ni surface and nothing ouside 26
27 Much narrower (μ C, T) domain for SWNT growth SWNT Growth possible Graphene Growth possible Christophe Bichara 27
28 Under suitable conditions, no subsurface carbon atoms Tight-binding GCMC simulations T = 800 K, μ C = ev/at T = 1000 K, μ C = ev/at Tendency for carbon depletion in subsurface interstitial layer Is this realistic? Christophe Bichara 28
29 Dissolution energy calculations Tight Binding Without graphene With graphene overlayer Subsurface : Binding energy ev Subsurface : Binding energy ev Subsubsurface : Binding energy ev Subsubsurface : Binding energy ev Our Tight Binding overestimates Graphene adhesion energy Christophe Bichara 29
30 Dissolution energy calculations DFT calculations d o o o VASP code (PAW; GGA; spin-polarized, ) 6 atomic planes (9 Ni atoms) Graphene (18 C atoms) 1 2 o Graphene - Ni distance varied : d(a) ΔE (1-2) (ev) When graphene is closer to surface, subsurface carbon atoms are less stable than subsubsurface Qualitative agreement with Tight Binding model Christophe Bichara 30
31 Conclusions Under growth conditions: Smaller NPs are liquid/amorphous Core shell structure when bigger Ni nanoparticles surface is not crystalline Carbon solubility : influences interfacial properties plays important role in growth mechanisms Growth mechanisms: Controlling C chemical potential is essential Carbon addition via chains/strings Growth conditions influence diameter and selectivity Contrasted role of C solubility in SWNT or graphene growth Christophe Bichara 31
32 Merci pour votre attention! Et merci à Annick Loiseau LEM - ONERA/CNRS Kim Bolton Anders Börjesson Univ. Gothenburgh + Borås Sweden Alexandre Zappelli Jan H. Los CINaM - CNRS and AMU SOS_Nanotubes ANR-09-Nano post docs wanted! Maseille et Paris Christophe Bichara 32
Nanotube growth mechanisms and chirality control from modeling and experiments
Nanotube growth mechanisms and chirality control from modeling and experiments Christophe Bichara and Vincent Jourdain Centre Interdisciplinaire de Nanoscience de Marseille CINaM - CNRS and Aix-Marseille
More informationModèle de liaisons fortes au 4ème moment pour traiter l ordre-désordre dans les alliages
Modèle de liaisons fortes au 4ème moment pour traiter l ordre-désordre dans les alliages Jan Los, Christine Mottet, Guy Tréglia CINaM, Marseille Christine Goyhenex IPCMS, Strasbourg Outline Context Tight
More informationImportance of carbon solubility and wetting properties of nickel nanoparticles for single wall nanotube growth
Importance of carbon solubility and wetting properties of nickel nanoparticles for single wall nanotube growth Mamadou Diarra, Alexandre Zappelli, Hakim Amara, François Ducastelle, Christophe Bichara To
More informationarxiv: v1 [cond-mat.mtrl-sci] 22 Feb 2017
Probing the role of carbon solubility in transition metal catalyzing Single-Walled Carbon Nanotubes growth arxiv:1702.06742v1 [cond-mat.mtrl-sci] 22 Feb 2017 J.M. Aguiar-Hualde, 1 Y. Magnin, 2 H. Amara,
More informationGECP Hydrogen Project: "Nanomaterials Engineering for Hydrogen Storage"
GECP Hydrogen Project: "Nanomaterials Engineering for Hydrogen Storage" PI: KJ Cho Students and Staff Members: Zhiyong Zhang, Wei Xiao, Byeongchan Lee, Experimental Collaboration: H. Dai, B. Clemens, A.
More informationCarbon Nanotubes in Interconnect Applications
Carbon Nanotubes in Interconnect Applications Page 1 What are Carbon Nanotubes? What are they good for? Why are we interested in them? - Interconnects of the future? Comparison of electrical properties
More informationUnderstanding Irreducible and Reducible Oxides as Catalysts for Carbon Nanotubes and Graphene Formation
Wright State University CORE Scholar Special Session 5: Carbon and Oxide Based Nanostructured Materials (2011) Special Session 5 6-2011 Understanding Irreducible and Reducible Oxides as Catalysts for Carbon
More informationIntroduction to Nanotechnology Chapter 5 Carbon Nanostructures Lecture 1
Introduction to Nanotechnology Chapter 5 Carbon Nanostructures Lecture 1 ChiiDong Chen Institute of Physics, Academia Sinica chiidong@phys.sinica.edu.tw 02 27896766 Section 5.2.1 Nature of the Carbon Bond
More informationNanoEngineering of Hybrid Carbon Nanotube Metal Composite Materials for Hydrogen Storage Anders Nilsson
NanoEngineering of Hybrid Carbon Nanotube Metal Composite Materials for Hydrogen Storage Anders Nilsson Stanford Synchrotron Radiation Laboratory (SSRL) and Stockholm University Coworkers and Ackowledgement
More informationInvestigation on the growth of CNTs from SiO x and Fe 2 O 3 nanoparticles by in situ TEM
The 5 th Workshop on Nucleation and Growth Mechanisms of SWCNTs Investigation on the growth of CNTs from SiO x and Fe 2 O 3 nanoparticles by in situ TEM Chang Liu Shenyang National Laboratory for Materials
More informationHydrogenation of Single Walled Carbon Nanotubes
Hydrogenation of Single Walled Carbon Nanotubes Anders Nilsson Stanford Synchrotron Radiation Laboratory (SSRL) and Stockholm University Coworkers and Ackowledgement A. Nikitin 1), H. Ogasawara 1), D.
More informationThomas Roussel, Roland J.-M. Pellenq, Christophe Bichara. CRMC-N CNRS, Campus de Luminy, Marseille, cedex 09, France. Abstract.
A GRAND CANONICAL MONTE-CARLO STUDY OF H ADSORPTION IN PRISTINE AND Li-DOPED CARBON REPLICAS OF FAUJASITE ZEOLITE Thomas Roussel, Roland J.-M. Pellenq, Christophe Bichara CRMC-N CNRS, Campus de Luminy,
More informationCarbon nanotubes synthesis. Ing. Eva Košťáková KNT, FT, TUL
Carbon nanotubes synthesis Ing. Eva Košťáková KNT, FT, TUL Basic parameters: -Temperature (500, 1000 C ) -Pressure (normal, vacuum ) -Gas (ambient, inert atmosphere nitrogen, argon ) -Time (duration, time
More informationII.1.4 Nanoengineering of Hybrid Carbon Nanotube-Metal Nanocluster Composite Materials for Hydrogen Storage
II.1.4 Nanoengineering of Hybrid Carbon Nanotube-Metal Nanocluster Composite Materials for Hydrogen Storage Investigators Kyeongjae (KJ) Cho, Assistant Professor of Mechanical Engineering; Bruce Clemens,
More informationIntroduction to Nanotechnology Chapter 5 Carbon Nanostructures Lecture 1
Introduction to Nanotechnology Chapter 5 Carbon Nanostructures Lecture 1 ChiiDong Chen Institute of Physics, Academia Sinica chiidong@phys.sinica.edu.tw 02 27896766 Carbon contains 6 electrons: (1s) 2,
More informationCarbon Nanotubes (CNTs)
Carbon Nanotubes (s) Seminar: Quantendynamik in mesoskopischen Systemen Florian Figge Fakultät für Physik Albert-Ludwigs-Universität Freiburg July 7th, 2010 F. Figge (University of Freiburg) Carbon Nanotubes
More informationCarbon nanotubes in a nutshell. Graphite band structure. What is a carbon nanotube? Start by considering graphite.
Carbon nanotubes in a nutshell What is a carbon nanotube? Start by considering graphite. sp 2 bonded carbon. Each atom connected to 3 neighbors w/ 120 degree bond angles. Hybridized π bonding across whole
More informationDouble-walled carbon nanotubes in small bundles produced by catalytic vapour deposition: monodispersity in helicity and structural organization
Double-walled carbon nanotubes in small bundles produced by catalytic vapour deposition: monodispersity in helicity and structural organization P. Launois 1,*, J.-F. Colomer 2, L. Henrard 2, G. Van Tendeloo
More informationIn situ studies on dynamic properties of carbon nanotubes with metal clusters
In situ studies on dynamic properties of carbon nanotubes with metal clusters Jason Chang, Yuan-Chih Chang, Der-Hsien Lien, Shaw-Chieh Wang*, Tung Hsu*, and Tien T. Tsong Institute of Physics, Academia
More informationRecap (so far) Low-Dimensional & Boundary Effects
Recap (so far) Ohm s & Fourier s Laws Mobility & Thermal Conductivity Heat Capacity Wiedemann-Franz Relationship Size Effects and Breakdown of Classical Laws 1 Low-Dimensional & Boundary Effects Energy
More information3.3. Nanotubes History and structure History
3.3. Nanotubes [Own knowledge, Dresselhaus, Dresselhaus and Avouris book, Poole-Owens, Enc. Nanoscience ch. 3] 3.3.1.1. History 3.3.1. History and structure The history of carbon nanotubes is interesting
More informationInterdependency of Subsurface Carbon Distribution and Graphene Catalyst Interaction
pubs.acs.org/jacs Terms of Use CC-BY Interdependency of Subsurface Carbon Distribution and Graphene Catalyst Interaction Robert S. Weatherup,*, Hakim Amara, Raoul Blume, Bruno Dlubak,, Bernhard C. Bayer,
More informationFirst Principles Investigation of Nickel-Graphene Interfaces
Research Experience for Undergraduates Report First Principles Investigation of Nickel-Graphene Interfaces by Andrew J. Ross (Saint Anselm College) Advisers: L. Adamska Y. Lin I. I. Oleynik Physics Department
More informationCarbon nanotubes in a nutshell
Carbon nanotubes in a nutshell What is a carbon nanotube? Start by considering graphite. sp 2 bonded carbon. Each atom connected to 3 neighbors w/ 120 degree bond angles. Hybridized π bonding across whole
More informationSupporting information for: Structural Properties of Double-Walled Carbon. Nanotubes Driven by Mechanical Interlayer. Coupling
Supporting information for: Structural Properties of Double-Walled Carbon Nanotubes Driven by Mechanical Interlayer Coupling Ahmed Ghedjatti, Yann Magnin, Frédéric Fossard, Guillaume Wang, Hakim Amara,,
More information7. Carbon Nanotubes. 1. Overview: Global status market price 2. Types. 3. Properties. 4. Synthesis. MWNT / SWNT zig-zag / armchair / chiral
7. Carbon Nanotubes 1. Overview: Global status market price 2. Types MWNT / SWNT zig-zag / armchair / chiral 3. Properties electrical others 4. Synthesis arc discharge / laser ablation / CVD 5. Applications
More informationStudy of Graphene Growth Mechanism on Nickel Thin Films
Study of Graphene Growth Mechanism on Nickel Thin Films Laurent BARATON 1, Zhanbing HE 1,Chang Soek LEE 1, Jean-Luc MAURICE 1, Costel-Sorin COJOCARU 1, Young Hee LEE 2 and Didier PRIBAT 2 (a) Laboratoire
More informationMethods of Continual Modeling for Graphitic Systems: Scrolling at Nanoscale
SV Rotkin 1 Methods of Continual Modeling for Graphitic Systems: Scrolling at Nanoscale SV Rotkin 2 Scrolling at the Nanoscale ~2-4 nm Material properties of the layered lattice of the graphite define
More informationSupplementary Figure 1. HRTEM images of PtNi / Ni-B composite exposed to electron beam. The. scale bars are 5 nm.
Supplementary Figure 1. HRTEM images of PtNi / Ni-B composite exposed to electron beam. The scale bars are 5 nm. S1 Supplementary Figure 2. TEM image of PtNi/Ni-B composite obtained under N 2 protection.
More informationNucleation model for chiral-selective growth of SWCNTs
Nucleation model for chiral-selective growth of SWCNTs William Molden 1, Dr. Venkat Bhethanabotla 2, Debosruti Dutta 2 1 Ursinus College, dept. of Physics 2 University of South Florida, dept. of Chemical
More informationDefense Technical Information Center Compilation Part Notice
UNCLASSIFIED Defense Technical Information Center Compilation Part Notice ADP012141 TITLE: Transformation of Active Carbon to Onion-like Fullerenes Under Electron Beam Irradiation DISTRIBUTION: Approved
More informationSpecial Properties of Au Nanoparticles
Special Properties of Au Nanoparticles Maryam Ebrahimi Chem 7500/750 March 28 th, 2007 1 Outline Introduction The importance of unexpected electronic, geometric, and chemical properties of nanoparticles
More informationDFT and tight binding Monte Carlo calculations of single-walled carbon nanotube nucleation and growth. Abstract
DFT and tight binding Monte Carlo calculations of single-walled carbon nanotube nucleation and growth Wuming Zhu 1, Anders Börjesson 1,2, My name 1,3, and Kim Bolton 1,2 1 Physics Department, Göteborg
More informationDraw out Carbon Nanotube from Liquid Carbon
1 Draw out Carbon Nanotube from Liquid Carbon Shuang Zhang 1,2,3, Takeo Hoshi 1,3, Takeo Fujiwara 1,3 1 Core Research for Evolutional Science and Technology (CREST-JST), Japan Science and Technology Agency,
More informationMETAL/CARBON-NANOTUBE INTERFACE EFFECT ON ELECTRONIC TRANSPORT
METAL/CARBON-NANOTUBE INTERFACE EFFECT ON ELECTRONIC TRANSPORT S. Krompiewski Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland OUTLINE 1. Introductory
More informationBasic 8 Micro-Nano Materials Science. and engineering
Basic 8 Micro-Nano Materials Science and Analysis Atomistic simulations in materials science and engineering Assistant Prof. Y. Kinoshita and Prof. N. Ohno Dept. of Comp. Sci. Eng. and Dept. of Mech. Sci.
More informationLecture 12 February 3, 2014 Formation bucky balls, bucky tubes
Lecture 12 February 3, 2014 Formation bucky balls, bucky tubes Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry, and
More informationLecture 7 Contact angle phenomena and wetting
Lecture 7 Contact angle phenomena and Contact angle phenomena and wetting Young s equation Drop on the surface complete spreading Establishing finite contact angle γ cosθ = γ γ L S SL γ S γ > 0 partial
More informationSupplementary Figure 1. Schematic of rapid thermal annealing process: (a) indicates schematics and SEM cross-section of the initial layer-by-layer
Supplementary Figure 1. Schematic of rapid thermal annealing process: (a) indicates schematics and SEM cross-section of the initial layer-by-layer film configuration, (b) demonstrates schematic and cross-section
More informationIn today s lecture, we will cover:
In today s lecture, we will cover: Metal and Metal oxide Nanoparticles Semiconductor Nanocrystals Carbon Nanotubes 1 Week 2: Nanoparticles Goals for this section Develop an understanding of the physical
More information2D Materials with Strong Spin-orbit Coupling: Topological and Electronic Transport Properties
2D Materials with Strong Spin-orbit Coupling: Topological and Electronic Transport Properties Artem Pulkin California Institute of Technology (Caltech), Pasadena, CA 91125, US Institute of Physics, Ecole
More informationA molecular dynamics study of the effect of a substrate on catalytic metal clusters. in nucleation process of single-walled carbon nanotubes
A molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes Yasushi Shibuta 1 *, Shigeo Maruyama 2 1 Department of Materials
More informationCarbon Nanotubes for Interconnect Applications Franz Kreupl, Andrew P. Graham, Maik Liebau, Georg S. Duesberg, Robert Seidel, Eugen Unger
Carbon Nanotubes for Interconnect Applications Franz Kreupl, Andrew P. Graham, Maik Liebau, Georg S. Duesberg, Robert Seidel, Eugen Unger Infineon Technologies Corporate Research Munich, Germany Outline
More informationMgO-decorated carbon nanotubes for CO 2 adsorption: first principles calculations
MgO-decorated carbon nanotubes for CO 2 adsorption: first principles calculations Zhu Feng( ), Dong Shan( ), and Cheng Gang( ) State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors,
More informationGraphene and Carbon Nanotubes
Graphene and Carbon Nanotubes 1 atom thick films of graphite atomic chicken wire Novoselov et al - Science 306, 666 (004) 100μm Geim s group at Manchester Novoselov et al - Nature 438, 197 (005) Kim-Stormer
More informationAtomistic mechanism of carbon nanotube cutting catalyzed by nickel under the electron beam
Atomistic mechanism of carbon nanotube cutting catalyzed by nickel under the electron beam Irina V. Lebedeva,,* Thomas W. Chamberlain, Andrey M. Popov, Andrey A. Knizhnik,, Thilo Zoberbier, Johannes Biskupek,
More informationLecture February 8-10, NiCHx
Lecture 16-17 February 8-10, 2011 Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry, and energy Course number: Ch120a
More informationATOMISTIC/CONTINUUM MULTISCALE COUPLING
ATOMISTIC/CONTINUUM MULTISCALE COUPLING Michael Moseler Multiscale Modelling and Tribosimulation Fraunhofer Institute for Mechanics of Materials IWM Multiscale Materials Modelling (MMM) Continuum models
More informationSupporting Online Material for
www.sciencemag.org/cgi/content/full/310/5753/1480/dc1 Supporting Online Material for Electrowetting in Carbon Nanotubes J. Y. Chen, A. Kutana, C. P. Collier,* K. P. Giapis* *To whom correspondence should
More informationMOLECULAR DYNAMICS SIMULATION OF HYDROGEN STORAGE IN SINGLE-WALLED CARBON NANOTUBES
MOLECULAR DYNAMICS SIMULATION OF HYDROGEN STORAGE IN SINGLE-WALLED CARBON NANOTUBES Shigeo MARUYAMA Engineering Research Institute The University of Tokyo 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656, Japan
More informationSpin-resolved photoelectron spectroscopy
Spin-resolved photoelectron spectroscopy Application Notes Spin-resolved photoelectron spectroscopy experiments were performed in an experimental station consisting of an analysis and a preparation chamber.
More informationEffects of methanol on crystallization of water in the deeply super cooled region
Effects of methanol on crystallization of water in the deeply super cooled region Ryutaro Souda Nanoscale Materials Center National Institute for Materials Science Japan PHYSICAL REVIEW B 75, 184116, 2007
More informationSupporting Online Material (1)
Supporting Online Material The density functional theory (DFT) calculations were carried out using the dacapo code (http://www.fysik.dtu.dk/campos), and the RPBE (1) generalized gradient correction (GGA)
More informationChristian Ratsch, UCLA
Strain Dependence of Microscopic Parameters and its Effects on Ordering during Epitaxial Growth Christian Ratsch, UCLA Institute for Pure and Applied Mathematics, and Department of Mathematics Collaborators:
More informationPHYS-E0541:Special Course in Physics Gas phase synthesis of carbon nanotubes for thin film application. Electron Microscopy. for
PHYS-E0541:Special Course in Physics Gas phase synthesis of carbon nanotubes for thin film application Electron Microscopy for Introduction to Electron Microscopy Carbon Nanomaterials (nanotubes) Dr. Hua
More informationToward Controllable Growth of Carbon Nanotubes
Honda Research Institute USA Inc. Toward Controllable Growth of Carbon Nanotubes Avetik R. Harutyunyan Materials Science Division, Columbus Ohio, USA (April 10, 2011) The 5 th Rice University/Air Force
More informationSIR - Single-walled carbon nanotubes (SWNT) have been produced in a carbon arc [1-3]
SR - Single-walled carbon nanotubes (SWNT) have been produced in a carbon arc [1-3] and in amazingly high yield by laser vaporization [4] where, in both cases, a small amount of transition metal has been
More informationIn situ nucleation of carbon nanotubes by the injection of carbon atoms into metal particles
In situ nucleation of carbon nanotubes by the injection of carbon atoms into metal particles JULIO A. RODRÍGUEZ-MANZO 1, MAURICIO TERRONES 1, HUMBERTO TERRONES 1, HAROLD W. KROTO 2,LITAOSUN 3 AND FLORIAN
More informationChemical Physics Letters
Chemical Physics Letters 472 (2009) 200 206 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett A molecular dynamics study of the graphitization
More informationThermodynamic calculations on the catalytic growth of carbon nanotubes
Thermodynamic calculations on the catalytic growth of carbon nanotubes Christian Klinke, Jean-Marc Bonard and Klaus Kern Ecole Polytechnique Federale de Lausanne, CH-05 Lausanne, Switzerland Max-Planck-Institut
More informationReactive Force Field & Molecular Dynamics Simulations (Theory & Applications)
Reactive Force Field & Molecular Dynamics Simulations (Theory & Applications) Ying Li Collaboratory for Advanced Computing & Simulations Department of Chemical Engineering & Materials Science Department
More informationSupplementary Information. for. Controlled Scalable Synthesis of Uniform, High-Quality Monolayer and Fewlayer
Supplementary Information for Controlled Scalable Synthesis of Uniform, High-Quality Monolayer and Fewlayer MoS 2 Films Yifei Yu 1, Chun Li 1, Yi Liu 3, Liqin Su 4, Yong Zhang 4, Linyou Cao 1,2 * 1 Department
More informationThe goal of this project is to enhance the power density and lowtemperature efficiency of solid oxide fuel cells (SOFC) manufactured by atomic layer
Stanford University Michael Shandalov1, Shriram Ramanathan2, Changhyun Ko2 and Paul McIntyre1 1Department of Materials Science and Engineering, Stanford University 2Division of Engineering and Applied
More informationAb Initio Study of Hydrogen Storage on CNT
Ab Initio Study of Hydrogen Storage on CNT Zhiyong Zhang, Henry Liu, and KJ Cho Stanford University Presented at the ICNT 2005, San Francisco Financial Support: GCEP (Global Climate and Energy Project)
More informationCarbon Nanomaterials: Nanotubes and Nanobuds and Graphene towards new products 2030
Carbon Nanomaterials: Nanotubes and Nanobuds and Graphene towards new products 2030 Prof. Dr. Esko I. Kauppinen Helsinki University of Technology (TKK) Espoo, Finland Forecast Seminar February 13, 2009
More informationCarbon Nanotubes: Development of Nanomaterials for Hydrogen Storage
Carbon Nanotubes: Development of Nanomaterials for Hydrogen Storage Hongjie Dai Department of Chemistry & Laboratory for Advanced Materials Stanford University GCEP, September 19, 2006 Outline Can carbon
More informationDetermining Carbon Nanotube Properties from Raman. Scattering Measurements
Determining Carbon Nanotube Properties from Raman Scattering Measurements Ying Geng 1, David Fang 2, and Lei Sun 3 1 2 3 The Institute of Optics, Electrical and Computer Engineering, Laboratory for Laser
More informationNanofabrication/Nano-Characterization Calixarene and CNT Control Technology
Nanofabrication/Nano-Characterization Calixarene and CNT Control Technology ISHIDA Masahiko, FUJITA Junichi, NARIHIRO Mitsuru, ICHIHASHI Toshinari, NIHEY Fumiyuki, OCHIAI Yukinori Abstract The world of
More informationElectronic structure and transport in silicon nanostructures with non-ideal bonding environments
Purdue University Purdue e-pubs Other Nanotechnology Publications Birck Nanotechnology Center 9-15-2008 Electronic structure and transport in silicon nanostructures with non-ideal bonding environments
More informationReconstruction and intermixing in thin Ge layers on Si 001
Reconstruction and intermixing in thin Ge layers on Si 001 L. Nurminen, 1 F. Tavazza, 2 D. P. Landau, 1,2 A. Kuronen, 1 and K. Kaski 1 1 Laboratory of Computational Engineering, Helsinki University of
More informationSUPPLEMENTARY INFORMATION
SUPPLEMENTARY INFORMATION Linking catalyst composition to chirality distributions of as-grown singlewalled carbon nanotubes by tuning Ni x Fe 1-x nanoparticles Supplementary Information Wei-Hung Chiang
More informationEpitaxial Growth of Mn on Si(111)
105 Chapter 7 Epitaxial Growth of Mn on Si(111) 7.1 Introduction There are a few reports and experiments concerning the adsoption of Mn on Si(111), where film growth with and without a Bi surfactant layer
More informationKinetic Monte Carlo: from transition probabilities to transition rates
Kinetic Monte Carlo: from transition probabilities to transition rates With MD we can only reproduce the dynamics of the system for 100 ns. Slow thermallyactivated processes, such as diffusion, cannot
More informationFunctionalized Carbon Nanotubes a key to nanotechnology?
1 27th Max Born Symposium Multiscale Modeling of Real Materials Wroclaw, Sep 19, 2010 Functionalized Carbon Nanotubes a key to nanotechnology? Karolina Milowska, Magda Birowska & Jacek A. Majewski Faculty
More informationInitial Stages of Growth of Organic Semiconductors on Graphene
Initial Stages of Growth of Organic Semiconductors on Graphene Presented by: Manisha Chhikara Supervisor: Prof. Dr. Gvido Bratina University of Nova Gorica Outline Introduction to Graphene Fabrication
More informationRh 3d. Co 2p. Binding Energy (ev) Binding Energy (ev) (b) (a)
Co 2p Co(0) 778.3 Rh 3d Rh (0) 307.2 810 800 790 780 770 Binding Energy (ev) (a) 320 315 310 305 Binding Energy (ev) (b) Supplementary Figure 1 Photoemission features of a catalyst precursor which was
More informationarxiv: v1 [cond-mat.mtrl-sci] 6 Apr 2011
Melting of graphene: from two to one dimension K V Zakharchenko, Annalisa Fasolino, J H Los, M I Katsnelson 1 1 Radboud University of Nijmegen, Institute for Molecules and Materials, arxiv:1104.1130v1
More informationHeterogenous Nucleation in Hard Spheres Systems
University of Luxembourg, Softmatter Theory Group May, 2012 Table of contents 1 2 3 Motivation Event Driven Molecular Dynamics Time Driven MD simulation vs. Event Driven MD simulation V(r) = { if r < σ
More informationStructural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes
Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes W. Orellana and P. Fuentealba Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653,
More informationSupplementary Figure 1(a) The trajectory of the levitated pyrolytic graphite test sample (blue curve) and
Supplementary Figure 1(a) The trajectory of the levitated pyrolytic graphite test sample (blue curve) and the envelope from free vibration theory (red curve). (b) The FFT of the displacement-time curve
More informationPolar oxide surfaces and ultra-thin films
Polar oxide surfaces and ultra-thin films Claudine Noguera Institut des Nanosciences de Paris, CNRS UMR 7588, Université Pierre et Marie Curie (Paris VI) Campus de Boucicaut, 140 rue Lourmel, 75015 Paris
More information2.3 Modeling Interatomic Interactions Pairwise Potentials Many-Body Potentials Studying Biomolecules: The Force
Contents 1 Introduction to Computational Meso-Bio-Nano (MBN) Science and MBN EXPLORER.... 1 1.1 Meso-Bio-Nano Science: A Novel Field of Interdisciplinary Research.... 1 1.1.1 Structure and Dynamics of
More informationSupplementary Figure 1. (a-b) EDX of Mo 2 and Mo 2
Supplementary Figure 1. (a-b) EDX of Mo 2 C@NPC/NPRGO and Mo 2 C@NPC. Supplementary Figure 2. (a) SEM image of PMo 12 2-PPy, (b) TEM, (c) HRTEM, (d) STEM image and EDX elemental mapping of C, N, P, and
More informationChirality and energy dependence of first and second order resonance Raman intensity
NT06: 7 th International Conference on the Science and Application of Nanotubes, June 18-23, 2006 Nagano, JAPAN Chirality and energy dependence of first and second order resonance Raman intensity R. Saito
More informationStructural and Mechanical Properties of Nanostructures
Master s in nanoscience Nanostructural properties Mechanical properties Structural and Mechanical Properties of Nanostructures Prof. Angel Rubio Dr. Letizia Chiodo Dpto. Fisica de Materiales, Facultad
More informationOutline. Introduction: graphene. Adsorption on graphene: - Chemisorption - Physisorption. Summary
Outline Introduction: graphene Adsorption on graphene: - Chemisorption - Physisorption Summary 1 Electronic band structure: Electronic properties K Γ M v F = 10 6 ms -1 = c/300 massless Dirac particles!
More informationSWCNTs Single Wall Carbon Nanotubes
Carbon Nanotubes - CNTs 1 SWCNTs Single Wall Carbon Nanotubes 2 Carbon Nanotubes - Growth 3 Carbon Nanotubes Building Principles 4 Carbon Nanotubes Building Principle 5 Carbon Nanotubes Building Principle
More informationNSF/ITR: LARGE-SCALE QUANTUM- MECHANICAL MOLECULAR DYNAMICS SIMULATIONS
NSF/ITR: LARGE-SCALE QUANTUM- MECHANICAL MOLECULAR DYNAMICS SIMULATIONS C. S. Jayanthi and S.Y. Wu (Principal Investigators) Lei Liu (Post-doc) Ming Yu (Post-doc) Chris Leahy (Graduate Student) Alex Tchernatinsky
More informationControlled continuous spinning of fibres of single wall carbon nanotubes
Controlled continuous spinning of fibres of single wall carbon nanotubes Guadalupe Workshop 8-12 April 2011 Krzysztof Koziol and Alan Windle kk292@cam.ac.uk Department of Materials Science and Metallurgy
More informationManipulating and determining the electronic structure of carbon nanotubes
Manipulating and determining the electronic structure of carbon nanotubes (06.12.2005 NTHU, Physics Department) Po-Wen Chiu Department of Electrical Engineering, Tsing Hua University, Hsinchu, Taiwan Max-Planck
More informationChapter 9 Generation of (Nano)Particles by Growth
Chapter 9 Generation of (Nano)Particles by Growth 9.1 Nucleation (1) Supersaturation Thermodynamics assumes a phase change takes place when there reaches Saturation of vapor in a gas, Saturation of solute
More informationSupporting Information
Supporting Information Controlled Growth of Ceria Nanoarrays on Anatase Titania Powder: A Bottom-up Physical Picture Hyun You Kim 1, Mark S. Hybertsen 2*, and Ping Liu 2* 1 Department of Materials Science
More informationElementary mechanisms of homoepitaxial growth in MgO(001) : from the isolated adsorbates to the complete monolayer
Elementary mechanisms of homoepitaxial growth in (001) : from the isolated adsorbates to the complete monolayer Second ABINIT WRKSHP, 10-12 May 2004 Grégory Geneste 1, Joseph Morillo 2, Fabio Finocchi
More informationDLVO interaction between the spheres
DLVO interaction between the spheres DL-interaction energy for two spheres: D w ( x) 64c π ktrϕ e λ DL 2 x λ 2 0 0 D DLVO interaction w ( x) 64πkTRϕ e λ DLVO AR /12x 2 x λd 2 0 D Lecture 11 Contact angle
More informationIN THE NAME OF ALLAH, THE MOST MERCIFUL AND COMPASSIONATE
IN THE NAME OF ALLAH, THE MOST MERCIFUL AND COMPASSIONATE Ion Beam Analysis of Diamond Thin Films Sobia Allah Rakha Experimental Physics Labs 04-03-2010 Outline Diamond Nanostructures Deposition of Diamond
More informationWhat are Carbon Nanotubes? What are they good for? Why are we interested in them?
Growth and Properties of Multiwalled Carbon Nanotubes What are Carbon Nanotubes? What are they good for? Why are we interested in them? - Interconnects of the future? - our vision Where do we stand - our
More informationIntroduction to Density Functional Theory with Applications to Graphene Branislav K. Nikolić
Introduction to Density Functional Theory with Applications to Graphene Branislav K. Nikolić Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, U.S.A. http://wiki.physics.udel.edu/phys824
More informationCarbon Nanotube: The Inside Story
Krasnoyarsk: 24 th August, 2009 Carbon Nanotube: The Inside Story Review written for Journal of Nanoscience and Nanotechnology Yoshinori ANDO Dean of Faculty of Science and Technology, Meijo University
More informationNucleation rate (m -3 s -1 ) Radius of water nano droplet (Å) 1e+00 1e-64 1e-128 1e-192 1e-256
Supplementary Figures Nucleation rate (m -3 s -1 ) 1e+00 1e-64 1e-128 1e-192 1e-256 Calculated R in bulk water Calculated R in droplet Modified CNT 20 30 40 50 60 70 Radius of water nano droplet (Å) Supplementary
More informationA new method of growing graphene on Cu by hydrogen etching
A new method of growing graphene on Cu by hydrogen etching Linjie zhan version 6, 2015.05.12--2015.05.24 CVD graphene Hydrogen etching Anisotropic Copper-catalyzed Highly anisotropic hydrogen etching method
More information