Interwall interaction and electronic structure of double-walled BN nanotubes

Article

关键词: BORON-NITRIDE NANOTUBES;    SUBSTITUTION-REACTION;    CARBON NANOTUBES;    STATES;    PSEUDOPOTENTIALS;    MICROTUBULES;    PREDICTION;    GRAPHITE;    SYSTEMS;    TUBULES;   

DOI  :  10.1103/PhysRevB.65.165410

来源: SCIE

【 摘 要 】

We report first-principles total-energy electronic-structure calculations that provide energetics and electronic structures of double-walled BN nanotubes, (n,0)@(15,0) and (m,0)@(20,0). We find that the most favorable double-walled nanotubes studied here are (7,0)@(15,0) and (12,0)@(20,0) in which the interwall distances are about 3 Angstrom. The electronic energy bands around the Fermi energy depend interestingly on the tube radii due to the hybridization between sigma and pi states. We also find that the nearly-free-electron states of the nanotubes induce peculiar charge redistribution in the interwall region.

【 授权许可】

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