Structures of Butylthiolate Self-Assembled Monolayers on Au(111) with Gold Adatoms

被引：0

作者：

Ryu, Seol ^{[2
]}

Kang, Jeewon ^{[3
]}

Han, Young-Kyu ^{[1
]}

Lee, Yoon Sup ^{[3
]}

机构：

[1] KBSI, Div Mat Sci, Taejon 305333, South Korea

[2] Chosun Univ, Dept Chem, Kwangju 501759, South Korea

[3] Korea Adv Inst Sci & Technol, Dept Chem, Taejon 305701, South Korea

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2011年 / 32卷 / 10期

基金：

新加坡国家研究基金会;

关键词：

Butylthiolate self-assembled monolayer; Surface slab calculation; Local basis set; Au adatom on Au surface; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; C(4 X-2) STRUCTURE; ADSORPTION; THIOLATE; SURFACE; DIFFRACTION; EXCHANGE; SYSTEMS; ALKANETHIOLS;

D O I：

10.5012/bkcs.2011.32.10.3614

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A density functional theory method with the local basis set was employed to perform slab calculations to study thiolate-induced surface reconstruction structures of butylthiolates (ButS) with c(4 x 2) superlattice of the Au(111) surface. The slab calculations indicate that the most stable adsorption structure is the ButS-Au (adatom)-SBut complex form, which is in good agreement with the reported experiments and theoretical results for thiolates with shorter alkyl chains. The cis form of ButS-Au (adatom)-SBut motifs is preferred by 0.11 eV with respect to the trans form, and by 0.15 eV over the mixed cis-trans configurations due to the steric hindrance between adjacent butyl groups. It appears that the motif of Au adatom on the Au(111) surface is favored even for butylthiolate.

引用

页码：3614 / 3617

页数：4

共 44 条

[1] A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals [J].