Modelling of benzene-1,4-dithiol on a Au(111) surface

被引：22

作者：

Bauschlicher, CW ^{[1
]}

Ricca, A ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Space Technol Div, Moffett Field, CA 94035 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 367卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01626-3

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：

The bonding of benzene-1,4-dithiol to a Au(1 1 1) surface is studied using a Au-25-SC6H4SH model. We find that the most favorable structure has the S directly above an An atom, i.e., an on-top site. If the molecule is constrained to be perpendicular to the surface, the on-top site is the least favorable site and the threefold hollow is the most favorable one. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：90 / 94

页数：5

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