Structure and Properties of Semiconductor Microclusters Ga_nP_n（n=1-4）: A First Principle Study

被引：0

作者：

ZHANG Cairong CHEN Hongshan and WANG Guanghou College of Physics and Electronic Engineering Northwest Normal University Lanzhou P R China School of Sciences Lanzhou University of Technology Lanzhou P R China National Laboratory of Solid State Microstructure Nanjing University Nanjing P R China ^{[1
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机构：

来源：

Chemical Research in Chinese Universities | 2004年 / 05期

关键词：

Ga\-\%n\%P\-\%n（n\%=1\4） cluster; Vibrational property; Ionization potential; Dipole moment; Polarizability;

D O I：

暂无

中图分类号：

O614 [金属元素及其化合物];

学科分类号：

070301 ; 081704 ;

摘要：

The possible geometrical structures and relative stabilities of semiconductor microclusters Ga\-\%n\%P\-\%n（n%=14） were studied by virtue of density functional calculations with generalized gradient approximation（B3LYP）. For the most stable isomers of Ga\-\%n\%P\-\%n（n%=14） clusters, the electronic structure, vibrational properties, dipole moment, polarizability and ionization potential were analyzed by means of HF, MP2, CISD and B3LYP methods with different basis sets.

引用

页码：640 / 646

页数：7