X-ray Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)18- Alloy

被引：201

作者：

Kumara, Chanaka ^{[1
]}

Aikens, Christine M. ^{[2
]}

Dass, Amala ^{[1
]}

机构：

[1] Univ Mississippi, Dept Chem & Biochem, Oxford, MS 38677 USA

[2] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2014年 / 5卷 / 03期

基金：

美国国家科学基金会;

关键词：

OPTICAL-ABSORPTION SPECTRA; PROTECTED AU-25; ELECTRONIC-STRUCTURE; NANOPARTICLES; CLUSTERS;

D O I：

10.1021/jz402441d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The atomic arrangement of Au and Ag atoms in Au25-xAgx(SR)(18) was determined by X-ray crystallography. Ag atoms were selectively incorporated in the 12 vertices of the icosahedral core. The central atom and the metal atoms in the six [-SR-Au-SR-Au-SR-] units were exclusively gold, with 100% Au occupancy. The composition of the crystals determined by X-ray crystallography was Au18.3Ag6.7(SCH2CH2Ph)(18). This composition is in reasonable agreement with the composition Au18.8Ag6.2(SCH2CH2Ph)(18) measured by electrospray mass spectrometry. The structure can be described in terms of shells as Au-1@Au5.3Ag6.7@6X[-SR-Au-SR-Au-SR-]. Density functional theory calculations show that the electronic structure and optical absorption spectra are sensitive to the silver atom arrangement within the nanocluster.

引用

页码：461 / 466

页数：6

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