Adsorption of Multivalent Alkylthiols on Au(111) Surface: Insights from DFT

被引：12
|
作者：
Fertitta, Edoardo [1 ]
Voloshina, Elena [2 ]
Paulus, Beate [1 ]
机构：
[1] Free Univ Berlin, Inst Chem & Biochem Phys & Theoret Chem, D-14195 Berlin, Germany
[2] Humboldt Univ, Inst Chem, D-12489 Berlin, Germany
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2014年 / 35卷 / 03期
关键词：
thiols; adsorption; density functional theory; ab initio; Au (111); multivalence; SELF-ASSEMBLED MONOLAYERS; DENSITY-FUNCTIONAL THEORY; C(4 X-2) STRUCTURE; GOLD ADATOMS; THIOLATE; AU; METHYLTHIOLATE; ALKANETHIOLS; DISULFIDES; ELECTRON;
D O I：
10.1002/jcc.23484
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The adsorption of multivalent thiols on gold (111) surface was investigated using density functional theory applying the Perdew-Burke-Ernzerhof functional. Through the comparison of differences in energetics, structure and charge density distribution of a set of monodentate and polydentate thiols, we have described in detail the factors affecting the adsorption energy and the role played by the multivalence, which causes a decreasing of adsorption energy because of both electronic and steric hindrance effects. Finally, the comparison between the adsorption of 1,2- and 1,3-disulfides revealed how the chain length may affect the cleavage of the SS bond when they adsorb on Au(111) surface. (c) 2013 Wiley Periodicals, Inc.
引用
收藏
页码：204 / 213
页数：10
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