Ari P Seitsonen CNRS & Université Pierre et Marie Curie, Paris
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1 Self-organisation on noble metal surfaces Ari P Seitsonen CNRS & Université Pierre et Marie Curie, Paris
2 Collaborations Alexandre Dmitriev, Nian Lin, Johannes Barth, Klaus Kern,... Thomas Greber, Jürg Osterwalder,... Jürg Hutter, Michele Parrinello
3 Nano-world Johannes V Barth, Giovanni Constantini, Klaus Kern Nature B, 437, 671 (2005) [Review] Self-assembly
4 Introduction: Experiments I Johannes Barth, Klaus Kern,...
5 Introduction: Experiments II Johannes Barth, Klaus Kern,...
6 Introduction: Systems Common feature: Intra-layer bonding achieved via hydrogen bonding (later possibly broken) Strong enough at room temperature Enables still diffusion for selforganisation
7 Introduction: Experiments III Johannes Barth, Klaus Kern,...
8 Introduction: Experiments IV Controlling the size of the pores :
9 Electronic structure calculations: DFT Density functional theory, Kohn-Sham equations: Vxc not exacly known: Most famous approximations LDA, GGA, hybrids KS in short: Map an interacting system to a noninteracting one (single-particle orbitals)
10 Making it practical Self-consistent set of equations Efficient algorithms: Optimisation problems Quantum chemistry Car & Parrinello Discretisation: Linear algebra, 3D FFT's
11 Workhorse Example: IBM SP4 in Jülich: 1312 processors
12 Input With DFT... tens of atoms on a PC hundreds of atoms in a PC cluster thousand(s) of atoms in a supercomputer More realistic large systems via embedding, QM/MM methods Several codes (GNU, licensed & $$) available
13 Output: What can one expect? Covalent, metallic & ionic bonds ok Strong hydrogen bonds ok (electrostatics!) van der Waals interactions generally poor! Strongly correlated systems, magnetic properties sometimes off Geometries ok (within Å) Vibrational frequencies ok (within %)
14 Output: What can one expect? Density functional theory, Kohn-Sham equations solved in plane wave basis Generalised Gradient Approximation as xc Pseudo potentials / Projected augmented waves Periodic boundary conditions, k point sampling Only three substrate layers Parallel computers, massive CPU time Static calculations (geometry optimisation)
15 DFT Calculations Major approximations Generalised Gradient Approximation as xc k point sampling Only three(!) substrate layers
16 System I: TPA/Au(111) Very weak adsorbate-substrate interaction Substrate neglected Sylvain Clair, Stéphane Pons, Ari P Seitsonen, Harald Brune, Johannes V Barth, J. Phys. Chem. B, 108, (2004)
17 System I: TPA/Au(111) Underlying substrate seen Different periodicity, isotropy lost
18 System I: TPA/Au(111)
19 System I: TPA/Au(111) Strong hydrogen bonds (good for DFT-GGA!) Length of molecules hardly different at various surface domains
20 Adsorbate-substrate bonding Frontier orbitals of TPA LUMO HOMO HOMO-1 π orbitals interacting with surface d s
21 Adsorbate-substrate bonding Adenine on graphite London dispersion formula F. Ortmann, W.G. Schmidt, F. Bechstedt, Phys. Rev. Lett. 95, (2005)
22 Adsorbate-substrate bonding Increased bonding, realistic binding energy via GGA + vdw However semiempirical
23 Adsorbate-substrate bonding Adjusted pseudo potentials O. Anatole von Lilienfeld, Ivano Tavernelli, Ursula Röthlisberger, Daniel Sebastiani, Phys. Rev. Lett. 93, (2005)
24 System II: TMLA/Cu(100) A. Dmitriev, H. Spillmann, S. Stepanow, M. Lingenfelder, N. Lin, J.V. Barth, K. Kern, Th. Strunskus, C. Wöll, A.P. Seitsonen, submitted
25 System II: TMLA/Cu(100) Experiment DFT
26 System II: TMLA/Cu(100) Experiment Assignment C1: phenyl C2: carboxyl C3: carboxylate O1: hydroxyl O2: carboxyl O3: carboxylate
27 NEXAFS: Molecules tilted from the surface o normal by 25 Bonding to the surface via two oxygens Hydrogen bond between the molecules
28 System II: TMLA/Cu(100) Interaction density: n(a/s+b/s) n(a/s) n(b/s) + n(s) = 0, if no interaction between A and B Rigid geometries
29 System II: TMLA/Cu(100) Formation of hydrogen bonds seen in the interaction density Due to electrostatics, thus DFT-GGA safe
30 System IIIa: TPA/Cu(100) Structural transition upon deprotonation Three different ordered structures as a function of annealing temperature
31 System IIIa: TPA/Cu(100) Ab initio :
32 System IIIa: TPA/Cu(100) Low temperature High temperature Hydrogen bonded Deprotonated H-bonded
33 System III: Fe+TPA/Cu(100) M. Lingenfelder, H. Spillmann, A. Dmitriev, S. Stepanow, N. Lin, J.V. Barth, K. Kern, Chem. Eur. J. 10, 1913 (2004)
34 System III: Fe+TPA/Cu(100) Regular nets of pairs of iron atoms linked with TPA (TMLA) molecules
35 System III: Fe+TPA/Cu(100) Iron atoms 4+4-fold coordinated
36 System III: Fe+TPA/Cu(100) STM (6 4) : Å2 Tersoff Hamann
37 System III: Fe+TPA/Cu(100) 4.4 Å 0.2 Å h = 0.6 Å 2.4 Å 2 Fe+2 TPA/Cu(100) Fe/Cu(100) Fe-O distances: 1.97, 2.03 Å Binding to TPA lifts Fe up from the surface, strong bond preserved
38 System III: Fe+TPA/Cu(100) Spin-density difference: Magnetic structure, anti-ferromagnetic structure preferred Magnetic moment 3.4 µ B/Fe atom
39 System III: Fe+TPA/Cu(100) Recent, similar study with TMA on Cu(110) Magnetic moment 3.2 µ B/Fe atom T. Classen, G. Fratesi, G. Constantini, S. Fabris, F. L. Stadler, C. Kim, S. de Gironcoli, S. Baroni, K. Kern, Angew. Chem. 117, 6298 (2005)
40 System III: Fe+TPA/Cu(100) Projected density of states on Fe (overlap of KS orbitals with atomic ones)
41 Conclusions Productive interplay between experiments and calculations Metallic ion-organic molecule structures can be used as templates for magnetic structures or molecular adsorption Adsorbate-substrate bonding still(?) problem Metal-organic molecule layers can possibly be used as templates for magnetic structures
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