Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.340, 149-154, 2000
Charge transfer mechanism and electronic states of acceptor-type graphite intercalation compounds
A new model for the charge transfer mechanism and electronic states of the acceptor-type graphite intercalation compounds is proposed. The essential points of this model are the following two. One is the transformation of the molecular intercalate into another molecular form with the open shell electronic state. The other is the existence of the Fermi surface originated in the intercalate due to the incomplete charge transfer to its singly occupied molecular orbital.
Keywords:graphite intercalation compound;acceptor-type;arsenic-fluoride;charge transfer mechanism;electronic state;first-principles calculation