含局域杂质H的无限Li链的电子结构研究

作     者：李晓春 陈润生 

作者机构：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 

出 版 物：《物理化学学报》 (Acta Physico-Chimica Sinica)

年 卷 期：1995年第11卷第7期

页      面：667-671页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

主　　题：矩阵法 局域杂质 多聚物 分子簇 锂链 

摘      要：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 *** 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.