Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms

被引：9
|
作者：
Fan, Xiaoli [1 ,2 ]
Fang, Xiaoliang [1 ]
Ran, Runxin [1 ]
Lau, Woon Ming [2 ,3 ]
机构：
[1] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
[2] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
[3] Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2014年 / 59卷
基金：
中国国家自然科学基金;
关键词：
Alkane-thiolate SAM; Au(111); Molecular adsorption; Dissociation reaction; Thiolate-adatom; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; SURFACE; DISSOCIATION; METHANETHIOL; MONOLAYERS; METALS; THIOL;
D O I：
10.1016/j.physe.2014.01.029
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(1 1 1) and Au(1 1 1) with intrinsic defects. It was found that the adsorption on defect-free Au(1 1 1) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9 eV. However, the presence of neighboring Au-ad can assist the dissociation reaction to form CH3S-AU(ad)-H by lowering the energy barrier to 0.6 eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：248 / 253
页数：6
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