物理化学学报 >> 1995, Vol. 11 >> Issue (07): 667-671.doi: 10.3866/PKU.WHXB19950721

研究简报 上一篇    

含局域杂质H的无限Li链的电子结构研究

李晓春,陈润生   

  1. 湖南医科大学物理教研室|长沙 410078|中国科学院生物物理所|北京 100080
  • 收稿日期:1994-06-07 修回日期:1994-12-15 发布日期:1995-07-15
  • 通讯作者: 李晓春

A Study of Electronic Structure of an Infinite Li Chain with H Local Impurities

Li Xiao-Chun,Chen Rui-Sheng   

  1. Department of Physics,Hunan Medical University,Changsha 410078|Institute of Biophysics,Acadermia Sinica,Beijing 100080
  • Received:1994-06-07 Revised:1994-12-15 Published:1995-07-15
  • Contact: Li Xiao-Chun

关键词: Hartree Fock Green矩阵法, 局域杂质, 多聚物, 分子簇

Abstract:

In this paper, the effect of a H local impurity on the electronic structure of a quasi-one-demensional chain of Li atoms have been investigated by use of the Hartee Fock Green Matrix Method. Symmentrical and unsymmentrical system are both calculated. The result show that, due to the local impurity, the charge distribution in the infinite chain change, bound states and resonance are discovered in perturbed system. The effects of conformational change of the local impurity on the electronic structure of the electronic structure of the infinite chain are discussed. All models are also calculated with Molecular Cluster Method. The results of MC method and HFG method are compared. All calculation are at ab initio level.

Key words: Hartree Fock Green Matrix Method, Local impurities, Polymer, Molecular cluster