Electronic states of graphitic heterocompounds of carbon, boron and nitrogen

Summary form only given, as follows. The electronic structures of the graphitic heteromaterials B/C, C/N and B/C/N including BC₃ and BC₂N are studied theoretically by performing the band calculations based on a localdensity- functional formalism with use of self-consistent numerical-basis-set linear combindion of atomic-orbitals method. We show the electronic band structures and give the estimations of the amount of charge transfers among individual atoms. In these heteromaterials, large charge transfers occur from boron to carbon and nitrogen, and from carbon to nitrogen suggesting the ionic properties. Further we exhibit the character of orbitals for various arrangements of heteroatoms at the top of valence bands and at the bottom of conduction band, which should correspond to the images of STM measurements.