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
收藏
页码：425 / 432
页数：8
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