Density functional theory study of the adsorption of methanthiol on Au(1 1 1): Role of gold adatoms

Xiaoli Fan; Xiaoliang Fang; Runxin Ran; Woon Ming Lau

doi:10.1016/j.physe.2014.01.029

Density functional theory study of the adsorption of methanthiol on Au(1 1 1): Role of gold adatoms

Xiaoli Fan
, Xiaoliang Fang
, Runxin Ran
, Woon Ming Lau

材料学院

China Academy of Engineering Physics
Northwestern Polytechnical University Xian
Chengdu Green Energy and Green Manufacturing Technology RandD Center

科研成果: 期刊稿件 › 文章 › 同行评审

9 引用（Scopus）

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 Au_ad is the most favorable one.

源语言	英语
页（从-至）	248-253
页数	6
期刊	Physica E: Low-Dimensional Systems and Nanostructures
卷	59
DOI	https://doi.org/10.1016/j.physe.2014.01.029
出版状态	已出版 - 5月 2014

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10.1016/j.physe.2014.01.029

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title = "Density functional theory study of the adsorption of methanthiol on Au(1 1 1): Role of gold adatoms",

abstract = "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 Auad can assist the dissociation reaction to form CH3S-Auad-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.",

keywords = "Alkane-thiolate SAM, Au(1 1 1), Dissociation reaction, Molecular adsorption, Thiolate-adatom",

author = "Xiaoli Fan and Xiaoliang Fang and Runxin Ran and \{Ming Lau\}, Woon",

year = "2014",

month = may,

doi = "10.1016/j.physe.2014.01.029",

language = "英语",

volume = "59",

pages = "248--253",

journal = "Physica E: Low-Dimensional Systems and Nanostructures",

issn = "1386-9477",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Density functional theory study of the adsorption of methanthiol on Au(1 1 1)

T2 - Role of gold adatoms

AU - Fan, Xiaoli

AU - Fang, Xiaoliang

AU - Ran, Runxin

AU - Ming Lau, Woon

PY - 2014/5

Y1 - 2014/5

N2 - 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 Auad can assist the dissociation reaction to form CH3S-Auad-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.

AB - 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 Auad can assist the dissociation reaction to form CH3S-Auad-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.

KW - Alkane-thiolate SAM

KW - Au(1 1 1)

KW - Dissociation reaction

KW - Molecular adsorption

KW - Thiolate-adatom

UR - https://www.scopus.com/pages/publications/84894475422

U2 - 10.1016/j.physe.2014.01.029

DO - 10.1016/j.physe.2014.01.029

M3 - 文章

AN - SCOPUS:84894475422

SN - 1386-9477

VL - 59

SP - 248

EP - 253

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

ER -

Density functional theory study of the adsorption of methanthiol on Au(1 1 1): Role of gold adatoms

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