title: QM/MM method for metal-organic interfaces.
abstract: 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.
authors.affiliation: London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom. maria.sushko@pnl.gov
authors.forename: Maria L
authors.initials: ML
authors.lastname: Sushko
authors.forename: Peter V
authors.initials: PV
authors.lastname: Sushko
authors.forename: Igor V
authors.initials: IV
authors.lastname: Abarenkov
authors.forename: Alexander L
authors.initials: AL
authors.lastname: Shluger
mesh_terms: 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
chemical_list: D000473:Alkanes; D013438:Sulfhydryl Compounds; D006046:Gold