An effective pseudopotential for modeling gold surface slabs for ab initio simulations

被引：7
|
作者：
Rousseau, R
Mazzarello, R
Scandolo, S
机构：
[1] SISSA, ISAS, I-34014 Trieste, Italy
[2] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy
[3] INFM Democritos Natl Simulat Ctr, I-34014 Trieste, Italy
来源：
CHEMPHYSCHEM | 2005年 / 6卷 / 09期
关键词：
ab initio calculations; density functional calculations; gold; self-assembly; thiolates;
D O I：
10.1002/cphc.200400615
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
(Figure Presented) 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 methyl-thiolate (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). © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.
引用
收藏
页码：1756 / 1760
页数：5
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