DFT study on the structure and spectra of Ga5P5 cluster
Zhang Cai-Rong(张材荣)a)b)c), Chen Hong-Shan(陈宏善)a)† , Song Yan(宋燕)a), and Xu Guang-Ji(许广济)c)
a College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China; b School of Science, Lanzhou University of Technology, Lanzhou 730050, China; c State Key Laboratory of Nonferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050, China
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? 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.
Received: 08 February 2006
Revised: 29 December 2006
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
Fund: 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).
Cite this article:
Zhang Cai-Rong(张材荣), Chen Hong-Shan(陈宏善), Song Yan(宋燕), and Xu Guang-Ji(许广济) DFT study on the structure and spectra of Ga5P5 cluster 2007 Chinese Physics 16 2394
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