First-principles theoretical study of alkylthiolate adsorption on Au(111)

被引：96

作者：

Morikawa, Y

Hayashi, T

Liew, CC

Nozoye, H

机构：

[1] Natl Inst Adv Ind Sci & Technol, AIST, RICS, JRCAT, Tsukuba, Ibaraki 3058568, Japan

[2] Natl Inst Adv Ind Sci & Technol, AIST, Nanotechnol Res Inst, Tsukuba, Ibaraki 3058568, Japan

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

[4] Heidelberg Univ, Inst Angew Phys Chem, D-69120 Heidelberg, Germany

来源：

SURFACE SCIENCE | 2002年 / 507卷

关键词：

density functional calculations; chemisorption; self-assembly; gold;

D O I：

10.1016/S0039-6028(02)01173-1

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 have studied methylthiolate (MeS), ethylthiolate (EtS), and butylthiolate (Bus) adsorption on the Au(1 1 1) surface using density functional theory within a generalized gradient approximation (GGA). EtS and Bus are also adsorbed at the bridge site slightly off-centered towards the fcc-hollow site and the S-C bond is tilted from the surface normal by 52degrees. The S 2p core level shift of MeS adsorbed at the bridge site agrees quite well with the experimental results, further supporting the bridge configuration. Finally, we have examined several possible MeS configurations in the c(4root3 x 2root3) superstructure. At present, however, we cannot obtain consistent results with the experimental ones, presumably due to the limited accuracy of the present GGA functional and/or substrate reconstructions. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：46 / 50

页数：5

共 43 条

[1] A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals [J].