- 著者
- Okada Susumu Saito Susumu Oshiyama Atsushi
- 出版者
- American Physical Society
- 雑誌
- Physical review B (ISSN:10980121)
- 巻号頁・発行日
- vol.64, no.20, pp.201303, 2001-10
- 被引用文献数
- 33 39
We report first-principles total-energy electronic-structure calculations that provide energetics of encapsulation of C60 in nanotubes consisting of boron and nitrogen atoms and electronic structures of resulting “BNC peapods.” We find that the encapsulating process is exothermic for (10,10) and (9,9) nanotubes. The energy gain upon the encapsulation is larger than that for carbon peapods, so that the BN nanotube is a promising candidate to accommodate the fullerenes inside. The material is predicted to be a new form of ternary semiconductor with interesting structural hierarchy.
- 著者
- Okada Susumu Saito Susumu Oshiyama Atsushi
- 出版者
- American Physical Society
- 雑誌
- Physical review B (ISSN:10980121)
- 巻号頁・発行日
- vol.65, no.16, pp.165410, 2002-04
- 被引用文献数
- 74 83
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 Å. The electronic energy bands around the Fermi energy depend interestingly on the tube radii due to the hybridization between σ and π states. We also find that the nearly-free-electron states of the nanotubes induce peculiar charge redistribution in the interwall region.