Density-functional study of structures and electronic properties of Cd clusters

被引：0
|
作者：
Zhao, J. [1 ]
机构：
[1] Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255, United States
来源：
Physical Review A. Atomic, Molecular, and Optical Physics | 2001年 / 64卷 / 04期
关键词：
Approximation theory - Computer simulation - Electronic properties - Electronic structure - Genetic algorithms - Ground state - Ionization - Isomers - Probability density function - Van der Waals forces;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The density functional electronic structure calculation of cadmium clusters was performed to study their lowest-energy structures and electronic properties. The equilibrium structures of cadmium clusters was determined from a number of structural isomers generated from genetic algorithm simulations with a binding potential. The results showed the formation of highly stable closed pack structures. The evolution of electronic properties from Vander Walls to covalent and bulk material in cadmium clusters was also discussed.
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页码：432041 / 432045
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