Abstract
We performed the first-principle total-energy calculations to investigate the energetics of the ultimate (3,0) Si nanotube encapsulated in carbon and boron–nitride nanotubes. Encapsulation of the Si nanotubes into carbon (C) and boron nitride (BN) nanotubes with sufficient thickness is exothermic and the resultant hybrid structures are metastable. Owing to the confinement effect, the Si nanotubes keep their tubular form possessing a higher total energy than the bulk Si crystal.
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