Electronic Structure of C_<78> and C_<78>-Graphite Cointercalation Compound

概要

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We study the electronic structure of C_<78> and that of C_<78>-graphite cointercalation compound. First we show the electronic structure of five isomers of C_<78>. Their geometric structures have been optimized by an empirical model potential and their electronic structure has been calculated using the tight-binding model. The C_<2v>-symmetry C_<78>, a major isomer experimentally extracted, is found to have a considerably deep lowest unoccupied state. Using this C_<2v> C_<78>, we design a stage-1 C_<78>-graphite cointercalation compound. Its electronic structure calculated with the tight-binding model shows that the deep lowest unoccupied state of the C_<2v> C_<78> causes change transfer from a graphite sheet to C_<78>. Although the material is formed with only carbon atoms, C_<78>-graphite cointercalation compound is the hole doped graphite intercalation compound.
社団法人日本物理学会の論文
1995-06-15