| BN纳米管内含C纳米管——结构与电学性质 |
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| 引用本文： | 贾建峰,武海顺.BN纳米管内含C纳米管——结构与电学性质[J].物理化学学报,2006,22(12):1520-1525. |
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| 作者姓名： | 贾建峰 武海顺 |
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| 作者单位： | (School of Material and Chemistry Science, Shanxi Normal University, Linfen 041004, R. P. China) |
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| 基金项目： | 国家自然科学基金;山西省自然科学基金 |
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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.
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| 关 键 词： | C(6 0)@BN(16 0) 稳定性 电子结构 能隙 |
| 收稿时间： | 2006-06-19 |
| 修稿时间： | 2006-08-16 |
Structure and Properties of C-NT@BN-NT |
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| JIA Jian-Feng,WU Hai-Shun.Structure and Properties of C-NT@BN-NT[J].Acta Physico-Chimica Sinica,2006,22(12):1520-1525. |
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| Authors: | JIA Jian-Feng WU Hai-Shun |
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| Institution: | (School of Material and Chemistry Science, Shanxi Normal University, Linfen 041004, R. P. China) |
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| 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. |
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| Keywords: | C(6 0) @BN(16 0) Stability Electronic structure Bandgap |
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