| 一碳掺杂硼氮纳米管的电子结构和电学性质 |
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| 引用本文： | 赵景祥,戴柏青. 一碳掺杂硼氮纳米管的电子结构和电学性质[J]. 哈尔滨师范大学自然科学学报, 2003, 19(5): 91-94 |
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| 作者姓名： | 赵景祥 戴柏青 |
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| 作者单位： | 哈尔滨师范大学 |
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| 摘 要： | 用密度泛函理论的DFF／ROB3LYP方法计算了几种一碳掺杂(碳取代一个硼原子或氮原子)的硼氮纳米管的电子结构，研究了其导电性，得到了这种碳掺杂硼氮纳米管的能带结构和态密度曲线，并与纯硼氮纳米管作了比较，讨论了碳掺杂对硼氮纳米管导电性的影响．
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| 关 键 词： | 一碳掺杂硼氮纳米管 电子结构 电学性质 能带结构 态密度 ROB3LYP计算 密度泛函理论 |
| 修稿时间： | 2003-08-11 |
ELECTRONIC STRUCTURES AND PROPERTIES OF ONE- CARBON DOPED BORON- NITRIDE NANOTUBES |
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| Zhao Jingxiang Dai Baiqing. ELECTRONIC STRUCTURES AND PROPERTIES OF ONE- CARBON DOPED BORON- NITRIDE NANOTUBES[J]. Natural Science Journal of Harbin Normal University, 2003, 19(5): 91-94 |
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| Authors: | Zhao Jingxiang Dai Baiqing |
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| Affiliation: | Harbin Normal University |
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| Abstract: | Electronic structures of a kind of one carbon doped (B or N substituted) BNNT were calculated by ROB3LYP method of density functional theory (DFT). The conductivity of these nanotubes was discussed in terms of energy bands, density of states (DOS), and were compared with pure BNNT. The influences of different C-doping on the conductivity of BNNT were discussed. |
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| Keywords: | One-carbon doped BNNT Energy band DOS ROB3LYP calculation |
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