Self-assembly of molecules on surfaces. Manuel Alcamí Departamento de Química Universidad Autónoma de Madrid
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1 Self-assembly of molecules on surfaces Manuel Alcamí Departamento de Química Universidad Autónoma de Madrid
2 Outline Outline Motivation Examples of molecules deposited on surfaces Graphene/Ru(0001) TQ / Graphene/Ru(0001) onclusions
3 Motivation 1. Motivation - Self-assembly of functionalized molecules on solid surfaces is an important tool to fabricate devices with applications on molecular electronics. - Increase of efficiency of organic solar cells. - Understand the factors governing self-assembly: intermolecular forces, molecule-substrate interactions. - Model the changes in the adsorbed molecule and the substrate.
4 Motivation Systems of interest Molecules for organic photovoltaic (OPV) devices Electron donors: Electron acceptors: Porphyrins PBM TTF TQ DQI TPQ exttf
5 Electron acceptors PBM/Au(111) Angew. hem 46, 7484 (2007) hemphyshem. 9, 1030 (2008) Observed self-assembly 40 Height (Å) Motivation Two different phases depending on the coverage Distance (Å) TQ/u(100) ature hem 2, 374 (2010) Large distortion of the molecule and the surface
6 Motivation Observed self-assembly ew polymerization reactions TPQ/u(100) Evidence for intermediate species ature hem Submitted
7 Results Graphene/Ru(0001) TQ Graphene/Ru(0001) Graphene/Ru(0001) Special Surfaces with periodic modulations
8 Results Graphene/Ru(0001) Epitaxial graphene on Ru(0001) Mismatch between the lattice constant of graphene (2.46 Å) and the one of Ru(0001) (2.7 Å) Spatially modulated chemical interaction between and Ru atoms The surface has two different areas (low/high) with different electronic density that can induce self-assembly Technique Graphene corrugation (Å) PP 101, (2008) PRL 101, (2008) ew J. Phys. 12, (2010) Low Energy Electron Diffraction Surfrace X-Ray Diffraction Helium Atom Scattering STM ( V s = -1 V ) 1.0 Density Functional Theory corrugation: 1.5 Å -1.7 Å
9 Results Theoretical Model Graphene/Ru(0001) DFT: PBE functional + van der Waals interactions Grimme correction Periodic bounday conditions (11 11) graphene unit cells forced over (10x10) Ru(0001) unit cells 3 (5) Ru layers alculation involves 421 atoms (621) Account for the Moirè pattern. Do not account for Moiré/Ru(0001) rotation Graphene and topmost Ru(0001) allowed to relax (D-correction included in relaxation) harge analysis using Bader's theory Tersoff-Hamann to simulate STM images VASP program Γ-point only BZ sampling Ru semi-core included E cut = 400 ev Residual forces criterion = 0.01 ev/å 3
10 Results Theoretical Results Graphene/Ru(0001) Graphene/Ru(0001) Phys. Rev. Lett. 106, (2011) Phys. Rev. B 85, (2012) d min (/Ru) = 2.19 Å Binding Energy = 0.2 ev/ atom Graphene corrugation = 1.19 Å Ripple height is about 0.4 Å lower compared to standard DFT Residual forces on atoms : With Dispersion orrection atoms Forces
11 Results Theoretical Results Graphene/Ru(0001) Graphene/Ru(0001) Phys. Rev. Lett. 106, (2011) Phys. Rev. B 85, (2012) d min (/Ru) = 2.19 Å Binding Energy = 0.2 ev/ atom Graphene corrugation = 1.19 Å Ripple height is about 0.4 Å lower compared to standard DFT Residual forces on atoms : Without Dispersion orrection atoms Forces ontribution from dispersion forces is localized on the ripple region eglecting the dispersion contribution leads to an increase of the ripple height 1.59 Å ( + 25% )
12 Results Graphene/Ru(0001) omparison STM Topography - Apparent Height Experimental Vs = -1.0 V Simulated (Tersoff-Hamann) Electron density isocontour Å-3 Apparent corrugation vs. Voltage orrugation: 1.19 Å 1.59 Å
13 Results TQ Graphene/Ru(0001) TQ Graphene/Ru(0001) position bridge fcc-hcp hcp-top b c Adsorption Energy (ev) Adsorption on the low areas of the moiré (0.25 ev lower E) o preferential adsorption configuration
14 Results TQ Graphene/Ru(0001) TQ Graphene/Ru(0001) position bridge fcc-hcp hcp-top b c Adsorption Energy (ev)
15 Results TQ Graphene/Ru(0001) Electronic density redistribution Blue: el. accumulation Red: el. depletion The harge redistribution (Bader) : 1.05 electrons (xy-integrated) : 1.0 electrons
16 Results TQ Graphene/Ru(0001) PDOS on (s,p) atomic orbitals PDOS (a.u.) HOMO LUMO HOMO SOMO SUMO Spin Spin E - EF ( ev ) TQ in gas phase TQ on gr/ru(0001)
![5eV:0.9eV] LDOS [-0.](/docs-images/84/90890880/images/17-3.jpg "3eV:0eV] LDOS [0eV:0.")
![3eV] HOMO HOMO (V = -2.](/docs-images/84/90890880/images/17-5.jpg "04V) SOMO (V = -0.")
17 Results TQ Graphene/Ru(0001) omparison with STM experiments LDOS [-1.5eV:0.9eV] LDOS [-0.3eV:0eV] LDOS [0eV:0.3eV] HOMO HOMO (V = -2.04V) SOMO (V = -0.86V) SUMO (V = +1.01V) SOMO SUMO
18 Results TQ Graphene/Ru(0001) Spin density redistribution Yellow: positive Green: negative PDOS PDOS (a.u.) (a.u.) SOMO SOMO E-E F (ev) SUMO E-E F (ev) SUMO Kondo peak Experiment di/dv (a.u.) Sample Voltage (mv)
19 Results TQ Graphene/Ru(0001) TQ Dimer on graphene/ru(0001) Exp: V=-0.4V Gas phase PDOS (a.u.) LDOS [-0.4eV:0eV] E-EF(eV) PDOS on TQ (s,p) orbitals Electronic density redistribution
20 Results TQ Graphene/Ru(0001) TQ Dimer on graphene/ru(0001) Exp: V=-0.4V Gas phase PDOS (a.u.) LDOS [-0.4eV:0eV] E-EF(eV) PDOS on TQ (s,p) orbitals Electronic density redistribution
21 Results TQ Graphene/Ru(0001) TQ-monolayer on graphene/ru(0001) Model 1 TQ molecule on top of the ripple Used to simulate STM images harge transfer = electrons/molecule Science (submitted)
22 Results TQ Graphene/Ru(0001) STM images for TQ-ml/graphene/Ru(0001) LDOS [-1.5eV:0.9eV] LDOS [-0.3eV:0eV] LDOS [0eV:0.3eV] (V = -2.0V) (V = -0.8V) (V = +1V) HOMO SOMO SUMO
23 Results TQ Graphene/Ru(0001) STM images for TQ-ml/graphene/Ru(0001) LDOS [-1.5eV:0.9eV] LDOS [-0.3eV:0eV] LDOS [0eV:0.3eV] (V = -2.0V) (V = -0.8V) (V = +1V) HOMO SOMO SUMO
24 Results TQ Graphene/Ru(0001) TQ-monolayer Singly occupied band and 1st unoccupied band
25 Results TQ Graphene/Ru(0001) Experimental confirmation Spin-polarized STM measurement Science (submitted)
26 onclusions omputational modelling as a necessary tool to understand self-assembly patterns and electron transfers. Graphene/Ru(0001) Van der Waals interactions are crucial to describe the corrugation of the system and the electron density distribution TQ on graphene/ru(0001) onclusions Graphene decouples the orbitals of TQ from the electronic states of the metal allowing a direct imaging of the electronic structure Single TQ molecules acquire charge and develop sizeable magnetic moment Monolayer behaves as a 2D organic ferromagnetic metal
27 Acknowledgments Theory Department of hemistry UAM Yang Wang Daniele Stradi ristina Díaz Donostia International Physics entre Fernando Martín Daniel Sánchez Portal Andrés Arnau Pino Experiments Department of ondensed Matter Physics LASUAM- IMDEA anoscience D. Ecija,. Urban, M. Trelka, R. Otero, J.M. Gallego, M. Garnica, S. Barja, B. Borca A.L. Vazquez de Parga, R. Miranda Department of Organic hemistry (U. omplutense Madrid) L. Sánchez, M. A. Herranz,. Martín,
28 Thank you for your attention
29 Results TQ Graphene/Ru(0001) Experimental confirmation Spin-polarized STM measurement STM topography (-0.7 V) Spin-polarized di/dv (-0.7 V) Average of di/dv maps Science (submitted)
30 Motivation Observed self-assembly Electron donors Ex-TTF/Au(111) Zn-Porphyrine/Au(111) JP 114, 6503 (2010) rysengomm 13, 5591 (2011) o-deposition Fe TQ/u(111) PP (Submitted) Fe/TQ/u(111)
31 Motivation Observed self-assembly hanges in the activation barriers for isomerisation (DQI)
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