Quantum-chemical modeling of interaction between gold nanoclusters and thiols

被引：0
|
作者：
V. G. Yarzhemsky
Yu. V. Norov
S. V. Murashov
C. Battocchio
I. Fratoddi
I. Venditti
G. Polzonetti
机构：
[1] Russian Academy of Sciences,Kurnakov Institute of General and Inorganic Chemistry
[2] University Roma Tre,Department of Physics and Unità INSTM and CISDiC
[3] University of Rome La Sapienza,Department of Chemistry
来源：
Inorganic Materials | 2010年 / 46卷
关键词：
Gold Cluster; Density Functional Calculation; Gold Nanoclusters; Quantum Chemical Modeling; Negative Effective Charge;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Ab initio calculations are used to model small Aun nanoclusters and AumSH clusters. The results for the Au6, Au8, and Au20 clusters demonstrate that the substitution of a SH group for a Au atom gives a stable cluster of the same geometry if the Au atom has an acute bond angle and a negative effective charge. The example of the Au10 cluster suggests that SH substitution for Au has a stabilizing effect. The modeling results are discussed with application to self-organizing thiol monolayers on gold clusters.
引用
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页码：924 / 930
页数：6
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