Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site

被引：284

作者：

Hayashi, T

Morikawa, Y

Nozoye, H

机构：

[1] Natl Inst Mat & Chem Res, Tsukuba, Ibaraki 3058565, Japan

[2] Univ Tsukuba, Inst Mat Sci, Tsukuba, Ibaraki 3058573, Japan

[3] Natl Inst Adv Interdisciplinary Res, Joint Res Ctr Atom Technol, Tsukuba, Ibaraki 3058562, Japan

[4] Japan Adv Inst Sci & Technol, Sch Mat Sci, Tatsunokuchi, Ishikawa 9231292, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 17期

关键词：

D O I：

10.1063/1.1360245

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：

We studied the adsorption state of dimethyl disulfide and methylthiolate on the Au(111) surface by means of the density functional theory (DFT) within a generalized gradient approximation and experimental high-resolution electron energy loss spectroscopy (HREELS) techniques. It turns out that the methylthiolate adsorption is more stable than the dimethyl disulfide adsorption and that the most stable adsorption site for the methylthiolate is the bridge site slightly off-centered towards the fcc-hollow site with its S-C bond tilted from the surface normal by 53 degrees. HREELS results are in excellent agreement with the DFT results, providing very strong support to the depicted adsorption scenario. (C) 2001 American Institute of Physics.

引用

页码：7615 / 7621

页数：7

共 53 条

[1] Determination of the headgroup-gold(111) potential surface for alkanethiol self-assembled monolayers by ab initio calculation [J].