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SCC‐DFTB parameters for simulating hybrid gold‐thiolates compounds
Author(s) -
Fihey Arnaud,
Hettich Christian,
Touzeau Jérémy,
Maurel François,
Perrier Aurélie,
Köhler Christof,
Aradi Bálint,
Frauenheim Thomas
Publication year - 2015
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.24046
Subject(s) - tight binding , density functional theory , parametrization (atmospheric modeling) , chemistry , chemisorption , computational chemistry , molecule , atom (system on chip) , electronic structure , chemical physics , physics , adsorption , computer science , organic chemistry , quantum mechanics , embedded system , radiative transfer
We present a parametrization of a self‐consistent charge density functional‐based tight‐binding scheme (SCC‐DFTB) to describe gold‐organic hybrid systems by adding new Au‐X (X = Au, H, C, S, N, O) parameters to a previous set designed for organic molecules. With the aim of describing gold‐thiolates systems within the DFTB framework, the resulting parameters are successively compared with density functional theory (DFT) data for the description of Au bulk, Au n gold clusters ( n = 2, 4, 8, 20), and Au n SCH 3 ( n = 3 and 25) molecular‐sized models. The geometrical, energetic, and electronic parameters obtained at the SCC‐DFTB level for the small Au 3 SCH 3 gold–thiolate compound compare very well with DFT results, and prove that the different binding situations of the sulfur atom on gold are correctly described with the current parameters. For a larger gold–thiolate model, Au 25 SCH 3 , the electronic density of states and the potential energy surfaces resulting from the chemisorption of the molecule on the gold aggregate obtained with the new SCC‐DFTB parameters are also in good agreement with DFT results. © 2015 Wiley Periodicals, Inc.