期刊
PHYSICS LETTERS A
卷 374, 期 27, 页码 2736-2742出版社
ELSEVIER
DOI: 10.1016/j.physleta.2010.04.068
关键词
Density functional theory; Gold-doped silicon cluster; Electronic structure
资金
- 973 Project in China [2006CB605101]
- National Natural Science Foundation of China [10874039]
- Natural Science Foundation of Hebei Province [A2008000134]
The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into the interior site forming Au@Si-12 cage. A relatively large embedding energy and small HOMO-LUMO gap are also found for this Au@Si-12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si-12 attractive for cluster-assembled materials. (C) 2010 Elsevier B.V. All rights reserved.
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