Structure of benzenethiol monolayer on Pt(100)

被引：4

作者：

Wu, Taiquan ^{[1
]}

Wang, Xinyan ^{[1
]}

Zhou, Hong ^{[1
]}

Luo, Honglei ^{[1
]}

Jiao, Zhiwei ^{[1
]}

Zhu, Ping ^{[2
]}

机构：

[1] China Jiliang Univ, Dept Phys, Hangzhou 310018, Peoples R China

[2] Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2014年 / 290卷

基金：

中国国家自然科学基金;

关键词：

Molecular self-assembly; Benzenethiol monolayer; First-principle theory; CASTEP; Pt(100) surface; SCANNING-TUNNELING-MICROSCOPY; SELF-ASSEMBLED MONOLAYERS; ADSORPTION; MOLECULES; SURFACE; REACTIVITY; SULFUR;

D O I：

10.1016/j.apsusc.2013.11.098

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 first-principle technique has been employed to determine the structure of benzenethiol (BT) molecule, molecular chains, monolayers and the BT/Pt(1 0 0) system. Their potential structures have been proposed. CASTEP calculation shows that molecular chains and monolayer are self-assembly system. At the coverage of 0.50 ML, the stable structure in BT monolayer almost stands upright on Pt(1 0 0) in the hollow site, which is in good agreement with the experiment. At the coverage of 0.33 ML and 0.25 ML, when BT monolayer adsorbed on Pt(1 0 0) three adsorption sites are all stable, and the best one is bridge site. The interaction between S atom and Pt surface is stronger than that between BT molecules in the adsorption system. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：425 / 432

页数：8

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