Abstract We investigate atomic and electronic structures of boron nanotubes (BNTs) by using the density functional theory (DFT). The transport properties of BNTs with different diameters and chiralities are studied by the Keldysh nonequilibrium Green function (NEGF) method. It is found that the cohesive energies and conductances of BNTs decrease as their diameters decrease. It is more difficult to form (N, 0) tubes than (M, M) tubes when the diameters of the two kinds of tubes are comparable. However, the (N, 0) tubes have a higher conductance than the (M, M) tubes. When the BNTs are connected to gold electrodes, the coupling between the BNTs and the electrodes will affect the transport properties of tubes significantly.
Received: 11 March 2009
Revised: 03 April 2009
Accepted manuscript online:
(Electronic structure of nanoscale materials and related systems)
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10774176), the
National Basic Research Program of China (Grant Nos 2006CB806202 and
2006CB921305), and the Shanghai
Supercomputing Center, Chinese Academy of Sciences.
Cite this article:
Guo Wei(郭伟), Hu Yi-Bin(胡亦斌), Zhang Yu-Yang(张余洋), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧) Transport properties of boron nanotubes investigated by ab initio calculation 2009 Chin. Phys. B 18 2502
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