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Citation: JIA Jian-Feng, WU Hai-Shun. Structure and Properties of C-NT@BN-NT[J]. Acta Physico-Chimica Sinica, ;2006, 22(12): 1520-1525. doi: 10.3866/PKU.WHXB20061217 shu

Structure and Properties of C-NT@BN-NT

1.
(School of Material and Chemistry Science, Shanxi Normal University, Linfen 041004, R. P. China)

Received Date: 19 June 2006
Available Online: 6 December 2006

The geometry and electronic structure of C(6,0)@BN(n,0) system were studied by density functional theory method with DMol3 code. It was found that the favorable BN(n,0) nanotubes for C(6,0) to form C(6,0)@BN(n,0) were BN(15,0), and BN(16,0) nanotubes. In C(6,0)@BN(15,0) and C(6,0)@BN(16,0), the interwall distances between the inner C tube and outer BN tube were 0.36 and 0.40 nm, respectively. In the most stable C(6,0)@BN(16,0), the conductivity of C nanotube was not affected by outer BN tube while the bandgap of BN nanotube was reduced about 0.5 eV. The analysis of orbitals of C(6,0)@BN(16,0) indicated that the interaction between C and BN nanotube was typical van der Waals interaction.
- C(6,0)@BN(16,0);Stability;Electronic structure;Bandgap
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