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An Effective Pseudopotential for Modeling Gold Surface Slabs for Ab Initio Simulations
Author(s) -
Rousseau Roger,
Mazzarello Riccardo,
Scandolo Sandro
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400615
Subject(s) - pseudopotential , ab initio , ab initio quantum chemistry methods , molecule , chemistry , molecular physics , computational chemistry , surface (topology) , materials science , chemical physics , condensed matter physics , physics , geometry , organic chemistry , mathematics
Molecule/metal interfaces : An effective 1 e − Au pseudopotential has been developed and used in conjunction with the standard 11 e − pseudopotential to model bulk‐surface slabs. Ab initio molecular dynamics simulations of methylthiolate (MT) molecules on Au(111) surfaces reveal no loss of accuracy when the new pseudopotential is employed. The figure shows the optimized structure of MT adsorbed on the on‐top site of Au(111).