QM/MM method for metal-organic interfaces.
We present a QM/MM method for modeling metal/organic interfaces, which incorporates contributions from long-range electron correlation, characteristic to metals and non-bonded interactions in organic systems. This method can be used to study structurally irregular systems. We apply the method to model finite size domains of self-assembled monolayers on the gold (111) surface and discuss the influence of boundary effects on the electrostatic and electronic properties of these systems.
Sushko
Maria L
ML
London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom. maria.sushko@pnl.gov
Sushko
Peter V
PV
Abarenkov
Igor V
IV
Shluger
Alexander L
AL
D000327:Adsorption; D000473:Alkanes / Q000737:chemistry*; D004583:Electrons; D006046:Gold / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D013499:Surface Properties
D000473:Alkanes; D013438:Sulfhydryl Compounds; D006046:Gold