Size-dependence of stability and optical properties of lead sulfide clusters

被引：19

作者：

He, Jiangang ^{[1
]}

Liu, Caiping ^{[1
]}

Li, Fujun ^{[1
]}

Sa, Rongjian ^{[1
]}

Wu, Kechen ^{[1
]}

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, Grad Sch, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2008.03.085

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：

The geometries, stabilities, and optical properties of lead sulfide (PbS) n clusters (n = 1-16) have been studied by using density functional theory method in order to exposit the structural evolutions and size-dependent stabilities and optical properties. The clusters favor the galena structures and follow a simple cubic growth pattern. The even number clusters show higher stabilities than the odd ones do and the magic numbers appear at n = 4, 8, 10, and 14. The mean static polarizabilities of the lowest-energy structures exhibit a linearly increased tendency while the largest mean second hyperpolarizabilities of each size present the exponentially increased character. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：163 / 168

页数：6

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