期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 35, 期 3, 页码 204-213出版社
WILEY
DOI: 10.1002/jcc.23484
关键词
thiols; adsorption; density functional theory; ab initio; Au (111); multivalence
资金
- German Research Foundation (DFG) [Collaborative Research Center (SFB) 765
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据