On the structure of thiolate-protected Au25

被引：656

作者：

Akola, Jaakko ^{[1
]}

Walter, Michael ^{[1
]}

Whetten, Robert L. ^{[2
]}

Haekkinen, Hannu ^{[1
,3
]}

Groenbeck, Henrik ^{[4
]}

机构：

[1] Univ Jyvaskyla, Nanosci Ctr, Dept Phys, FIN-40014 Jyvaskyla, Finland

[2] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

[3] Univ Jyvaskyla, Nanosci Ctr, Dept Chem, FIN-40014 Jyvaskyla, Finland

[4] Chalmers Univ Technol, Competence Ctr Catalysis, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2008年 / 130卷 / 12期

关键词：

D O I：

10.1021/ja800594p

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory is used to explore the structure of Au-25(RS)(18). The preferred structure consists of an icosahedral Au-13 core protected by 6 RS-Au-RS-Au-RS units. The enhanced stability of the structure as an anion is found to originate from closure of an eight-electron shell for delocalized Au(6s) electrons. The evaluated XRD pattern and optical spectra are in good agreement with experimental data.

引用

页码：3756 / +

页数：3

共 29 条

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