Comprehensive understanding of size-, shape-, and composition-dependent polarizabilities of SimCn (m, n = 1-4) clusters
Comprehensive understanding of size-, shape-, and composition-dependent polarizabilities of SimCn (m, n = 1-4) clusters
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DOI：
10.1002/qua.24041
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发表时间：
2013-04-05
影响因子：
2.2
通讯作者：
Niu, Tao
中科院分区：
文献类型：
--
作者：
Lan, You-Zhao;Kang, Hong-Lan;Niu, Tao
我们在基于密度泛函的耦合微扰HartreeFock计算的基础上，对SimCn(m，n=14)团簇的尺寸、形状和成分相关的极化率进行了全面的研究。我们发现极化率与结合能(Eb)和电荷分布的变化(Q)之间的相关性比能隙更好。这些值分别随着Eb和Q值的增加而呈现总体减小和增加的趋势。对于Eb值相同而极化率不同的异构体，Q可以很好地解释极化率的差异。电子离域效应是理解形状依赖关系的最好因素。对于给定的m/n值，无论团簇的大小如何，线性团簇的极化率明显大于长团簇和致密团簇。我们拟合出一个定量表达式[=A(A，B)x exp(k(m/n))]来描述与组成有关的极化率。(C)2012年威利期刊公司。
We performed a comprehensive study of the size-, shape-, and composition-dependent polarizabilities of SimCn (m, n = 14) clusters on the basis of the density-functional-based coupled perturbed HartreeFock calculations. We found better correlations between the polarizabilities and both the binding energies (Eb) and change in charge distribution (q) than the energy gaps. The values exhibit overall decreasing and increasing trends with increases in the Eb and q values, respectively. For isomers with the same Eb values and different polarizabilities, q can well explain the difference in polarizabilities. The -electron delocalization effect is the best factor for understanding the shape-dependence. For a given m/n value, the linear clusters have an obviously larger polarizability than both the prolate and compact clusters, irrespective of the cluster size. We fit a quantitative expression [ = A (A B) x exp(k(m/n))] to describe the composition-dependent polarizabilities. (c) 2012 Wiley Periodicals, Inc.