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QM/MM method for metal–organic interfaces
Author(s) -
Sushko Maria L.,
Sushko Peter V.,
Abarenkov Igor V.,
Shluger Alexander L.
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21591
Subject(s) - monolayer , metal , range (aeronautics) , materials science , boundary (topology) , chemical physics , computational chemistry , chemistry , nanotechnology , mathematics , mathematical analysis , metallurgy , composite material
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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010