Experimental and theoretical investigation of the electronic and geometrical structures of the Au32 cluster

被引：127

作者：

Ji, M

Gu, X

Li, X

Gong, XG ^{[1
]}

Li, J

Wang, LS

机构：

[1] Fudan Univ, Surface Phys Lab, Shanghai 200433, Peoples R China

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

[3] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

[4] Washington State Univ, Dept Phys, Richland, WA 99352 USA

[5] Pacific NW Natl Lab, Div Chem Sci, Richland, WA 99352 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2005年 / 44卷 / 43期

关键词：

cluster compounds; density functional calculations; gold; photoelectron spectroscopy; structure elucidation;

D O I：

10.1002/anie.200502795

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Chemical Equation Presented) A heart of gold: The structure of the Au 32- cluster has been elucidated by comparison of the results from photoelectron spectroscopy with those from theoretical calculations. Although DFT calculations suggest a high-symmetry hollow-cage structure (Ih, left) to be the lowest in energy at 0 K, the spectrum calculated for a low-symmetry (C1, right) distorted cage containing three Au atoms inside agrees best with the experimental results. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：7119 / 7123

页数：5

共 29 条

[1] Photoelectron spectra of aluminum cluster anions:: Temperature effects and ab initio simulations [J].