QM/MM method for metal–organic interfaces

✍ Scribed by Maria L. Sushko; Peter V. Sushko; Igor V. Abarenkov; Alexander L. Shluger

• Book ID: 102879120
• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 936 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21591

✦ Synopsis

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