物理化学学报 >> 2005, Vol. 21 >> Issue (12): 1368-1372.doi: 10.3866/PKU.WHXB20051208

研究论文 上一篇    下一篇

Al8P8团簇环状结构与性质的密度泛函理论研究

张材荣;陈宏善;陈玉红;冯旺军;李维学;许广济;寇生中   

  1. 兰州理工大学理学院;有色金属新材料国家重点实验室, 兰州 730050;西北师范大学物理与电子工程学院, 兰州 730070
  • 收稿日期:2005-05-09 修回日期:2005-07-06 发布日期:2005-12-15
  • 通讯作者: 张材荣 E-mail:zhcrxy@lut. cn

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

摘要: 用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法, 在6-31G*水平上对Al8P8团簇的环状结构进行了几何结构优化, 并在同一水平上计算了Al8P8团簇的电子结构、振动特性及极化率和超极化率. 用自然键轨道(NBO)方法分析了成键性质, Al8P8团簇中离子键和共价键共存, 而且在不同轨道中原子间成键有不同的杂化方式. 计算结果表明: 优化后的Al8P8团簇为双层环状结构; 价电子态密度显示其电子结构具有半导体的性质; 最强的IR和Raman谱峰分别位于530.65 cm-1和366. 54 cm-1处.

关键词: Al8P8团簇, 密度泛函理论, 结构与性质

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