Do methanethiol adsorbates on the Au(111) surface dissociate?

被引：64

作者：

Zhou, Jian-Ge ^{[1
]}

Hagelberg, Frank ^{[1
]}

机构：

[1] Jackson State Univ, Computat Ctr Mol Struct & Interact, Dept Phys Atmospher Sci & Gen Sci, Jackson, MS 39217 USA

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 04期

关键词：

SELF-ASSEMBLED MONOLAYERS; GENERALIZED GRADIENT APPROXIMATION; AUGMENTED-WAVE METHOD; ORGANOSULFUR COMPOUNDS; ADSORPTION; CHEMISORPTION; ALKANETHIOLS; MOLECULES; ELECTRON; DYNAMICS;

D O I：

10.1103/PhysRevLett.97.045505

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The interaction of methanethiol molecules CH3SH with the Au(111) surface is investigated, and it is found for the first time that the S-H bond remains intact when the methanethiol molecules are adsorbed on the regular Au(111) surface. However, it breaks if defects are present in the Au(111) surface. At low coverage, the fcc region is favored for S atom adsorption, but at saturated coverage the adsorption energies at various sites are almost isoenergetic. The presented calculations show that a methanethiol layer on the regular Au(111) surface does not dimerize.

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页数：4

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