Journal
APPLIED PHYSICS LETTERS
Volume 93, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3040007
Keywords
ab initio calculations; boron compounds; carbon nanotubes; III-V semiconductors; molecular dynamics method; semiconductor nanotubes
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Funding
- 973 Program [2007CB936204]
- Ministry of Education [705021, IRT0534]
- National NSF [10732040]
- Jiangsu Province Scientific Research [CX07B_064z]
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By semiempirical molecular dynamics simulations and ab initio total energy calculations, the freestanding (3,0) boron nitride nanotube (BNNT) with a diameter of 2.7 A is expected to be stable well over room temperature with remarkably higher stability than the experimentally reported (2,2) carbon nanotube. We elucidate the underlying physics by examining the variation in surface dipole and charge reordering driven by geometrical relaxation. In addition, the (3,0) BNNT can become globally stable when encapsulated in a larger BNNT.
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