Coaxial Nanocables of AlN Nanowire Core and Carbon/BN Nanotube Shell
Coaxial Nanocables of AlN Nanowire Core and Carbon/BN Nanotube Shell
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DOI：
10.1021/jp076217y
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发表时间：
2007-11
影响因子：
3.7
通讯作者：
Zhen Zhou;S. Nagase
中科院分区：
文献类型：
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作者：
Zhen Zhou;S. Nagase
Using density functional theory (DFT), we investigated the nanocable models comprised of AlN crystalline nanowires as cores and single-walled carbon nanotubes (SWCNTs) or BN nanotubes (BNNTs) as shells. The AlN@SWCNT nanocable is assembled by a weak van der Waals interaction. The optimum tube−wire distance is ∼0.35 nm with an insertion energy of 0.07 eV per AlN. Accordingly, the band structures are superpositions of those of their separate components. The insertion of the AlN nanowire inside BNNTs is more favorable than that inside SWCNTs with comparable diameters. The most favorable case for AlN@BNNT shows that the tube−wire distance is ∼0.30 nm and that the insertion energy is 0.09 eV per AlN. The insertion narrows the band gap of AlN nanowires by ∼0.21 eV. Exothermic insertion can also be realized at the tube−wire distance of ∼0.22 nm by the formation of strong bonding between AlN nanowires and BNNTs, and this nanocable is changed into a p-type semiconductor. The interaction revealed in the present nan...
