Structures of undecagold clusters: Ligand effect

被引：36

作者：

Spivey, Kasi ^{[1
]}

Williams, Joseph I. ^{[1
]}

Wang, Lichang ^{[1
]}

机构：

[1] So Illinois Univ, Dept Chem & Biochem, Carbondale, IL 62901 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 432卷 / 1-3期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; GOLD CLUSTERS; THEORETICAL CHEMISTRY; EXCHANGE; METALS;

D O I：

10.1016/j.cplett.2006.10.012

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 most stable structure of undecagold, or Au-11, clusters was predicted from our DFT calculations to be planar [L. Xiao, L. Wang, Chem. Phys. Lett. 392 (2004) 452; L. Xiao, B. Tollberg, X. Hu, L. Wang, J. Chem. Phys. 124 (2005) 114309.]. The structures of ligand protected undecagold clusters were shown to be three-dimensional experimentally. In this work, we used DFT calculations to study the ligand effect on the structures of Au-11 clusters. Our results show that the most stable structure of Au-11 is in fact three-dimensional when SCH3 ligands are attached. This indicates that the structures of small gold clusters are altered substantially in the presence of ligands. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：163 / 166

页数：4

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