Topological factors governing the HOMO-LUMO band gap of the density of states of periodic hydrocarbon polymer networks

摘要

The band structures and density of states of 77 infintely large conjugated hydrocarbon polymer networks are calculated with HMO. A general rule for predicting whether the HOMO-LUMO band gap is zero or non-zero is proposed for an arbitrary hydrocarbon polymer network with periodic structure. The effects of bond alternation and of conjugate branching are discussed. Molecular design of high spin polymer networks is proposed.