In:
Journal of Computational Chemistry, Wiley, Vol. 31, No. 16 ( 2010-12), p. 2955-2966
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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2010
detail.hit.zdb_id:
1479181-X
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