DFT study on the structure and spectra of Ga5P5 cluster

doi:10.1088/1009-1963/16/8/040

Abstract

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.

Keywords: Ga₅P₅ cluster density functional theory electronic structure IR and raman spectra

Received: 08 February 2006
Revised: 29 December 2006
Accepted manuscript online:

PACS:	36.40.Mr	(Spectroscopy and geometrical structure of clusters)
	31.15.E-
	33.15.Kr	(Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)
	33.20.Ea	(Infrared spectra)
	33.20.Fb	(Raman and Rayleigh spectra (including optical scattering) ?)
	36.40.Cg	(Electronic and magnetic properties 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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DFT study on the structure and spectra of Ga₅P₅ cluster