SCC-DFTB parameters for simulating hybrid gold-thiolates compounds
Arnaud Fihey, Christian Hettich, Jérémy Touzeau, François Maurel, Aurélie Perrier, Christof Köhler, Bálint Aradi and Thomas Frauenheim
Article first published online: 17 AUG 2015 | DOI: 10.1002/jcc.24046
We present a novel parametrization of the self-consistent charge density functional-based tight-binding scheme method to describe organic–inorganic materials where the metallic part is a gold aggregate. With an emphasis of the Au-S binding situation, we describe the electronic and energetic parameters of model Au3SCH3 and Au25SCH3 systems. The potential energy surface describing the adsorption of the molecule on the gold cluster is in very well agreement with reference density functional theory data.