含局域杂质H的无限Li链的电子结构研究

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

In this paper, the effect of a H local impurity on the electroaic 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 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.