Semiconducting form of the first-row elements: (formula presented) chain encapsulated in BN nanotubes

Abstract

We report first-principles total-energy electronic-structure calculations that provide energetics of encapsulation of (formula presented) 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. © 2001 The American Physical Society.