Identification of structural criteria for valence state localization in linear alkanes

摘要

Electronic charge transport in polyethylene is via a hopping mechanism. Theoretically hopping transport in polymers can be studied using kinetic Monte Carlo and Marcus Theory. An essential input to the charge transport simulation is to describe how the electronic states localize. Holes in polyethylene localized along the polymer backbone. In the amorphous phase the electronic states are localized to segments of the polymers. No structural criteria is available that determine how electronic states will distribute along the polymer backbone. Here we have applied quantum chemistry to study conformations of linear alkanes in order to identify structural criteria for valence states localization. Two subsequent gauche formations is identified as one localization criterion.