Cluster size effect on the electric polarizability and hyperpolarizability in small antimony clusters Sbn, n=1, 2 and 4

被引:27
作者
Maroulis, George [1 ]
机构
[1] Univ Patras, Dept Chem, GR-26500 Patras, Greece
关键词
D O I
10.1016/j.cplett.2007.07.015
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
We have obtained static polarizabilities and hyperpolarizabilities for small antimony clusters Sb-n, n = 1, 2 and 4, relying on high-level conventional ab initio and density-functional theory calculations with purpose-oriented basis sets. Our best values for the mean dipole polarizability and second dipole hyperpolarizability are (alpha) over bar /e(2) a(0)(2) E-h(-1) = 42.55(Sb), 93.67 (Sb-2) and 206.09 (Sb-4) and 10(-3)(gamma) over tilde /e(4)a(0)(4)E(h)(-3) = 11.4(Sb), 35.0 (Sb-2) and 120.5 (Sb-4). Our results show that, for both properties, the mean value per-atom increases with cluster size. (c) 2007 Elsevier B.V. All rights reserved.
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页码:44 / 47
页数:4
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