THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND CONDUCTING PROPERTIES OF POLYTHIIRENE AND POLYDITHIETE  

作　　者：曹阳 陈波 陈良进 

机构地区：[1]Chemistry Department

出　　处：《苏州大学学报（自然科学版）》1993年第2期164-168,共5页Journal of Soochow University(Natural Science Edition)

摘　　要：The electronic structure and conduction properties of two kinds of polyyne derivatives with sulfur addition, palythiirene (PTI) and polydithiete (PDT) have been examined using ab initio Hartree-Fock crystal orbital method. Comparison of the results such as energy gap ? ionization-potential and electron affinity of PTI and PDT with those of polyacetylene (PA) indicates that both PTI and PDT have smaller band gaps than PA and they are better intrinsic semiconductors than PA. The π electron of sulfur atoms partly transport to conjugated polyyne chain.The electronic structure and conduction properties of two kinds of polyyne derivatives with sulfur addition: polydithiete (PTI) and polydithiete (PDT) have been examined using ab initio Hartree-Fock crystal orbital method. Comparison of the results such as energy gap, ionizationpotential and electron affinity of PTI and PDT with those of polyacetylene (PA) indicates that both PTI and PDT have smaller band gaps than PA and they are better intrinsic semiconductors than PA. The π electron of sulfur atoms partly transport to conjugated polyyne chain.

关 键 词：电子结构 传导性质 聚炔烃 聚硫杂丙烯环 聚乙炔 PDT 

分 类 号：O633.5[理学—高分子化学] O631.1[理学—化学]