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
相关论文
共 50 条
  • [1] Density Functional Theory Study on the Adsorption of Dodecylthiol on Au(111) Surface
    Fan Xiao-Li
    Ran Run-Xin
    Zhang Chao
    Yang Yong-Liang
    ACTA PHYSICO-CHIMICA SINICA, 2013, 29 (09) : 1907 - 1915
  • [2] Density functional theory study of methanol adsorption on Au(111) surface
    Liu, SH
    Chen, WK
    Cao, MJ
    Xu, Y
    Li, JQ
    CHINESE JOURNAL OF CATALYSIS, 2006, 27 (01) : 55 - 59
  • [3] A density functional theory study of the adsorption of sulfur, mercapto, and methylthiolate on Au(111)
    Gottschalck, J
    Hammer, B
    JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (02): : 784 - 790
  • [4] Adsorption and dissociation of ammonia on Au(111) surface: A density functional theory study
    Liu, Ruiqiu
    Shen, Wei
    Zhang, Jinsheng
    Li, Ming
    APPLIED SURFACE SCIENCE, 2008, 254 (18) : 5706 - 5710
  • [5] Density functional theory investigation of benzenethiol adsorption on Au(111)
    Nara, J
    Higai, S
    Morikawa, Y
    Ohno, T
    JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (14): : 6705 - 6711
  • [6] Effects of intrinsic defects on methanthiol monolayers on Cu(111): A density functional theory study
    Fan, Xiao-Li
    Yang, Yong-Liang
    Liu, Yan
    Lau, Woon-Ming
    JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (13):
  • [7] A density-functional theory study of the adsorption of CO molecules on Au/Ni(111)
    Termentzidis, Konstantinos
    Hafner, Juergen
    Mittendorfer, Florian
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (48) : 10825 - 10835
  • [8] A Density Functional Theory Study of Cytosine on Au(111)
    Rosa, Marta
    Corni, Stefano
    Di Felice, Rosa
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (40): : 21366 - 21373
  • [9] Role of Adatoms for the Adsorption of F4TCNQ on Au(111)
    Berger, Richard K.
    Jeindl, Andreas
    Hoermann, Lukas
    Hofmann, Oliver T.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (17): : 7718 - 7727
  • [10] Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study
    Nadler, Roger
    Sanchez-de-Armas, Rocio
    Fdez Sanz, Javier
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 975 (1-3) : 116 - 121
12345