Structural and electronic properties of small beryllium clusters: A theoretical study

被引：43

作者：

Srinivas, S ^{[1
]}

Jellinek, J

机构：

[1] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA

[2] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 15期

关键词：

D O I：

10.1063/1.1791071

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：

Geometric structures and electronic properties of small beryllium clusters (Be-n, 2less than or equal tonless than or equal to9) are investigated within the gradient-corrected density functional theory. The computations are performed with the Becke exchange and Perdew-Wang correlation functionals. Both low and high multiplicity states are considered. A predominance of higher multiplicity states among the low-energy isomers of the larger clusters is found. An analysis of the variations in the structural and electronic properties with cluster size is presented, and the results are compared with those of earlier studies. (C) 2004 American Institute of Physics.

引用

页码：7243 / 7252

页数：10

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