ELECTRONIC-STRUCTURE AND CONDUCTION PROPERTIES OF POLYACENACENE AND POLYPHENANTHROPHENANTHRENE - DESIGN OF ONE-DIMENSIONAL GRAPHITE

Ab initio crystal orbital calculations on polyacenacene (PAcA) and pol yphenanthrophenanthrene (PPhP), the two ladder polymers of the quasi-o ne-dimensional graphite family obtained by the coupling of 3 chains of trans-polyacetylene (PA) and cis-polyacetylene, respectively, are rep orted. Large differences in their electronic properties are rationaliz ed by topological arguments. PAcA is predicted to be a better candidat e than PPhP for both 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 graphi te family.