物理化学学报 >> 2006, Vol. 22 >> Issue (12): 1520-1525.doi: 10.3866/PKU.WHXB20061217

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BN纳米管内含C纳米管——结构与电学性质

贾建峰;武海顺   

  1. (山西师范大学化学与材料科学学院, 山西 临汾 041004)
  • 收稿日期:2006-06-19 修回日期:2006-08-16 发布日期:2006-12-06
  • 通讯作者: 武海顺 E-mail:wuhs@mail.sxnu.edu.cn

Structure and Properties of C-NT@BN-NT

JIA Jian-Feng;WU Hai-Shun   

  1. (School of Material and Chemistry Science, Shanxi Normal University, Linfen 041004, R. P. China)
  • Received:2006-06-19 Revised:2006-08-16 Published:2006-12-06
  • Contact: WU Hai-Shun E-mail:wuhs@mail.sxnu.edu.cn

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摘要： 运用密度泛函理论的PW91/DNP方法对C(6,0)@BN(n,0)体系的结构与稳定性进行了研究, 发现最适合与C(6,0)纳米管形成的嵌套体系的锯齿型BN纳米管是BN(15,0)和BN(16,0), 在形成的C(6,0)@BN(15,0) 和 C(6,0)@BN(16,0)中, 碳壁与氮化硼壁之间的距离分别为0.36和0.40 nm. 在最稳定的C(6,0)@BN(16,0)体系中, 发现内层碳纳米管的电子结构并未受到外层氮化硼纳米管的影响, 然而氮化硼纳米管的能隙缩小了0.5 eV. 对C(6,0)@BN(16,0)的轨道分析表明, 碳纳米管与氮化硼纳米管之间的作用力为范德华力.

关键词: C(6,0)@BN(16,0), 稳定性, 电子结构, 能隙

Abstract: 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.

Key words: C(6,0)@BN(16,0), Stability, Electronic structure, Bandgap