Electronic structure and conduction properties of polyacenacene and Polyphenanthrophenanthrene: Design of one dimensional graphite

Abstract

<i>Ab initio</i> crystal orbital calculations on polyacenacene (PAcA) and polyphenanthrophenanthrene(PPhp), the two ladder polymers of the quasi-one-dimensional graphite family obtained by the coupling of 3 chains of <i>trans</i>-polyacetylene (PA ) and <i>cis</i>-polyacetylene, respectively, are reported. Large differ ences in their electronic properties are rationalized by topological arguments. PAcA is predicted to be a better candidate than PPhP for oth intrinsic as well as extrinsic conductivity (both p-and n-doping). The electronic properties of PAcA and PPhP are also compared with those of the other members of the one-dimensional graphite family.