Theoretical study of the structure and electronic properties of carbon and B(sub X)C(sub Y)N(sub Z) nanotubes

摘要

Theoretical studies of the electronic and structural properties of carbon nanotubes and nanotubes composed of boron, carbon and nitrogen are presented. Structural stability, hybridization effects, static dielectric response, incorporation of metal atoms, and collapsed tube structures are calculated. Nanotubes of BN, BC(sub 3), and BC(sub 2)N are predicted to form and have very different properties from those of the carbon systems. BN nanotubes are found to be constant band gap insulators with novel free-electron tubule states at the conduction band minimum. The possibility of chiral currents in doped BC(sub 2)N nanotubes is shown.