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

被引：0

作者：

ZHANG Cai-rong\+\{1

2. School of Sciences

3. National Laboratory of Solid State Microstructure

机构：

来源：

ChemicalResearchinChineseUniversities | 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\%=1\4） were studied by virtue of density functional calculations with generalized gradient approximation（B3LYP）. For the most stable isomers of Ga\-\%n\%P\-\%n（n\%=1\4） 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

共 25 条

[1]

Koblar Jackson, Mark Pederson, Wang Cai -Zhuang, et al. Physical Review A Atomic Molecular and Optical Physics . 1999

[2]

Fowler Joseph E.Ugalde Jesus M. Matxian Jon M. Physical Review A Atomic Molecular and Optical Physics . 2000

[3]

Deglmann Peter, Ahlrichs Reinhart , Tsereteli Kakha, J. The Journal of Chemical Physics . 2002

[4]

Chelikowsky James R. Claudia Troparevsky M. The Journal of Chemical Physics . 2001

[5]

Li Bao-xing, Cao Pei -lin, Phys. Rev. B . 2000

[6]

Dai Dingguo, Balasubramanian K. Liao M. Z. Chemical Physics Letters . 1995

[7]

Costales Aurora, Pandy Ravindra, Chem. Physics Letters . 2002

[8]

Series books of Inorganic Chemistry. Guo Xue-Ming,Gong Yi-Shen,Zang Xi-Wen,et al. Science Press . 1990

[9]

WANG Su-fan, FENG Ji -kang, SUN Jia-zhong, et al. Chemical Journal of Chinese Universities . 2002

[10]

Seidl,A,Grling,A,Vogl,P,Majewski,J.A,Levy,M. Physical Review B Condensed Matter and Materials Physics . 1996

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