| DFT study on the structure and spectra of GasP5 cluster |
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| 作者姓名： | 张材荣 陈宏善 宋燕 许广济 |
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| 作者单位： | College of Physics and Electronic Engineering, Northwest Normal
University, Lanzhou 730070, China;School of Science, Lanzhou University of Technology, Lanzhou 730050,
China ;State Key Laboratory of Nonferrous Metal Materials,
Lanzhou University of Technology, Lanzhou 730050, China;College of Physics and Electronic Engineering, Northwest Normal
University, Lanzhou 730070, China;College of Physics and Electronic Engineering, Northwest Normal
University, Lanzhou 730070, China;State Key Laboratory of Nonferrous Metal Materials,
Lanzhou University of Technology, Lanzhou 730050, China |
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| 基金项目： | Project supported by the
National Natural Science Foundation of China (Grant No~10647006) and
Natural Science Foundation of Gansu Province, China
(Grant No~3ZS042-B25-023). |
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| 摘 要： | In this paper, possible structures of GasP5 cluster were optimized by using density functional method with generalized gradient correction （B3LYP）. The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for GasP5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33-2.43 is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.
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| 关 键 词： | Ga5P5聚类 密度函数 电子结构 拉曼光谱 |
| 收稿时间： | 2/8/2006 12:00:00 AM |
| 修稿时间： | 2006-02-08 |
DFT study on the structure and spectra of Ga5P5 cluster |
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| Zhang Cai-Rong,Chen Hong-Shan,Song Yan and Xu Guang-Ji.DFT study on the structure and spectra of GasP5 cluster[J].Chinese Physics B,2007,16(8):2394-2399. |
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| Authors: | Zhang Cai-Rong Chen Hong-Shan Song Yan and Xu Guang-Ji |
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| Institution: | 1. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China ;2. School of Science, Lanzhou University of Technology, Lanzhou 730050, China ;3.State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China |
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| Abstract: | In this paper, possible structures of Ga5P5 cluster were
optimized by using density functional method with generalized gradient
correction (B3LYP). The electronic structure of the isomers with lower
energy was studied. The most stable structure obtained for Ga5P5
is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly
ionic. Based on NBO analysis, an average value of 0.59 electron transfers
from Gallium to Phosphorus. The bond length 2.33--2.43{\AA} is around the
value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and
polarizability are calculated, and the IR and Raman spectra are also
presented. |
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| Keywords: | Ga5P5
cluster density functional theory electronic structure IR
and raman spectra |
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