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

<正> 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.