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Citation: ZHANG Cai-Rong, CHEN Hong-Shan, CHEN Yu-Hong, FENG Wang-Jun, LI Wei-Xue, XU Guang-Ji, KOU Sheng-Zhong. Density Functional Theory Study on the Ring-like Structure and Properties of Al₈PCluster[J]. Acta Physico-Chimica Sinica, ;2005, 21(12): 1368-1372. doi: 10.3866/PKU.WHXB20051208 shu

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

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 Date: 9 May 2005
Available Online: 15 December 2005

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.
- Al8P8 cluster;Density functional theory;Structure and properties
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Density Functional Theory Study on the Ring-like Structure and Properties of Al8PCluster

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通讯作者: 陈斌, bchen63@163.com

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