Please wait a minute...
Chinese Physics, 2007, Vol. 16(8): 2394-2399    DOI: 10.1088/1009-1963/16/8/040
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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.
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

[1] Predicting novel atomic structure of the lowest-energy FenP13-n(n=0-13) clusters: A new parameter for characterizing chemical stability
Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2] High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride
Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). Chin. Phys. B, 2023, 32(3): 037104.
[3] Ferroelectricity induced by the absorption of water molecules on double helix SnIP
Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[4] A theoretical study of fragmentation dynamics of water dimer by proton impact
Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[5] Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation
Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[6] Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes
Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[7] High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse
Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[8] First-principles study of a new BP2 two-dimensional material
Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). Chin. Phys. B, 2022, 31(8): 086107.
[9] Adaptive semi-empirical model for non-contact atomic force microscopy
Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[10] Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies
Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[11] Collision site effect on the radiation dynamics of cytosine induced by proton
Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[12] First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material
Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[13] Temperature dependence of bismuth structures under high pressure
Xiaobing Fan(范小兵), Shikai Xiang(向士凯), and Lingcang Cai(蔡灵仓). Chin. Phys. B, 2022, 31(5): 056101.
[14] Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide
Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[15] Measurement of electronic structure in van der Waals ferromagnet Fe5-xGeTe2
Kui Huang(黄逵), Zhenxian Li(李政贤), Deping Guo(郭的坪), Haifeng Yang(杨海峰), Yiwei Li(李一苇),Aiji Liang(梁爱基), Fan Wu(吴凡), Lixuan Xu(徐丽璇), Lexian Yang(杨乐仙), Wei Ji(季威),Yanfeng Guo(郭艳峰), Yulin Chen(陈宇林), and Zhongkai Liu(柳仲楷). Chin. Phys. B, 2022, 31(5): 057404.
No Suggested Reading articles found!