Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-

被引：63

作者：

Xiang, Hongjun ^{[1
,2
]}

Wei, Su-Huai ^{[3
]}

Gong, Xingao ^{[1
,2
]}

机构：

[1] Fudan Univ, Key Lab Computat Phys Sci, Minist Educ, Shanghai 200433, Peoples R China

[2] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[3] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2010年 / 132卷 / 21期

基金：

美国国家科学基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; GEOMETRY OPTIMIZATION; GOLD NANOPARTICLES; CRYSTAL-STRUCTURE; SHELL STRUCTURE; CLUSTER; NANOCLUSTERS; SIZE;

D O I：

10.1021/ja9108374

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have developed a new genetic algorithm approach to search for the global lowest-energy structures of ligand-protected metal clusters. In combination with density functional theory, our genetic algorithm simulations show that the ground state of [Ag-7(DMSA)(4)](-) has eight instead of four Ag-S bonds and has a much lower energy than the structure based on the [Ag-7(SR)(4)](-) cluster with a quasi-two-dimensional Ag, core. The simulated X-ray diffraction pattern of the [Ag-7(DMSA)(4)](-) cluster is in good agreement with the experimental result. Our calculations for the [Ag-7(SR)(4)](-) and [Ag-7(DMSA)(4)](-) clusters reveal for the first time that -RS-Ag-RS- can be a stable motif in thiolate-protected Ag clusters. In addition, the lowest-energy structures of [Ag7S4](-), [Ag6S4](-), and [Ag5S4](-) are predicted.

引用

页码：7355 / 7360

页数：6

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