Structural, electronic and magnetic properties of small gold clusters with a copper impurity
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- 作者：1. College of Physics ; Chongqing University ; Chongqing ; 400044 China2. School of Science ; Southwest University of Science and Technology ; Mianyang ; 621010 Sichuan ; China
- 刊名：Transition Metal Chemistry
- 出版年：2011
- 出版时间：September 2011
- 年：2011
- 卷：36
- 期：6
- 页码：643-652
- 全文大小：1,000.6 KB
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- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Catalysis
Physical Chemistry
Inorganic Chemistry - 出版者：Springer Netherlands
- ISSN：1572-901X
文摘
A set of all-electron scalar relativistic calculations on Au n Cu (n = 1–12) clusters has been performed using density functional theory with the generalized gradient approximation at PW91 level. The lowest energy geometries of Au n Cu clusters may be considered as assemblies of triangular Au3 moieties substituted with one Cu atom at the highest coordinated site. All these lowest energy geometries of the Au n Cu clusters are slightly distorted but retain the planar structures of the Au n+1 clusters due to the strong scalar relativistic effects. The Au–Cu bonds are stronger, and a few Au–Au bonds far from the Cu atom are weaker, than the corresponding Au–Au bonds in pure Au n+1 clusters. After doping with a Cu atom, the thermodynamic stability and chemical reactivity are enhanced to some extent. The odd-numbered Au n Cu clusters with even numbers of valence electrons are more stable than the neighboring even-numbered Au n Cu clusters with odd numbers of valence electrons. Odd–even alternations of magnetic moments and electronic configurations for the Au n Cu clusters can be observed clearly and may be understood in terms of the electron pairing effect.