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

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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.