Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (12): 1368-1372.doi: 10.3866/PKU.WHXB20051208

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Density Functional Theory Study on the Ring-like Structure and Properties of Al8PCluster

ZHANG Cai-Rong;CHEN Hong-Shan;CHEN Yu-Hong;FENG Wang-Jun;LI Wei-Xue;XU Guang-Ji;KOU Sheng-Zhong   

  1. School of Science, Lanzhou University of Technology;2State Key Laboratory of Nonferrous Metal Materials, Lanzhou 730050; 3College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070
  • Received:2005-05-09 Revised:2005-07-06 Published:2005-12-15
  • Contact: ZHANG Cai-Rong E-mail:zhcrxy@lut. cn

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Abstract: The hybrid density functional B3LYP has been used with basis set 6-31G* to study the equilibrium geometry, electronic structure, vibrational properties, polarizability and hyperpolarizability of ring-like structure of Al8P8 cluster. The bond properties of the cluster were analyzed by using natural bond orbital (NBO) method, covalent bonds coexisted with ionic bonds in the cluster, P and Al atoms have different hybridizations in different orbitals. The optimized structure is two-layer ring-like structure. The density of states for Al8P8 cluster shows a semiconductor-like property. The primary IR and Raman vibration located at 530.65 cm-1 and 366.54 cm-1 respectively.

Key words: Al8P8 cluster, Density functional theory, Structure and properties