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27 April 2024 |
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Stability and electronic properties of small BN nanotubes | | Zhuhua Zhang
; Wanlin Guo
; Yitao Dai
; | | Date: |
6 Jul 2008 | | Abstract: | We report the stability and electronic structures of the boron nitride
nanotubes (BNNTs) with optimized diameters below 0.4 nm by ab initio
calculations and semi-empirical quantum mechanics molecular dynamics
simulations. Among them (3,0), (3,1), (2,2), (4,0), (4,1) and (3,2) BNNTs can
be stable well over room temperature. These small BNNTs become globally stable
when encapsulated in a larger BNNT. It is found that the energy gap of these
small BNNTs is strongly dependent on their chirality. The small zigzag BNNTs
become desirable semiconductors and have peculiar distribution of the nearly
free electron states due to strong hybridization effect. When such a small BNNT
is inserted in a larger one, the energy gap of the formed double-walled BNNT
can even be much reduced due to the NFE-PI hybridization and shows high
sensitivity to its interwall spacing. | | Source: | arXiv, 0807.0884 | | Services: | Forum | Review | PDF | Favorites | |
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