| 基于扩展Wannier基函数讨论单壁碳纳米管的能隙 |
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| 引用本文： | 黄秋萍,童国平,蒋永进.基于扩展Wannier基函数讨论单壁碳纳米管的能隙[J].原子与分子物理学报,2008,25(6):1517-1520. |
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| 作者姓名： | 黄秋萍 童国平 蒋永进 |
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| 作者单位： | 浙江师范大学数理与信息工程学院,金华,321004 |
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| 基金项目： | 浙江省自然科学基金( Y605167) |
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| 摘 要： | 根据单壁碳纳米管(SWCNTs)的几何结构计算了π电子局域波函数。在不等性 杂化方案下，构建扩展的Wannier基函数，在此基下取有效核电荷数Z=2.930，轨道指数 ，计算得到锯齿（9，0）管的能隙值是0.17eV，这一结果与用第一性原理得到的结果非常接近。
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| 关 键 词： | 单壁碳纳米管 杂化轨道 局域电子波函数 跳跃能 能隙 |
Discussing the energy gap of Single-Wall Carbon Nanotubes basing on the extended Wannier basis functions |
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| HUANG Qiu-Ping,TONG Guo-Ping,JIANG Yong-Jin.Discussing the energy gap of Single-Wall Carbon Nanotubes basing on the extended Wannier basis functions[J].Journal of Atomic and Molecular Physics,2008,25(6):1517-1520. |
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| Authors: | HUANG Qiu-Ping TONG Guo-Ping JIANG Yong-Jin |
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| Institution: | College of Mathematics and Physics , Zhejiang Normal University,zhejiang normal university,zhejiang normal university |
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| Abstract: | The local wave function of electrons is constructed according to the structure of carbon nanotubes, and the hopping energies are calculated. For the unequal sp3 hybridization, when the effective nuclear charge number and the Slater orbit index number , the energy gap of tube (9, 0) by optimizing calculation is 0.171eV, which is very close to the result of the first-principle method. |
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| Keywords: | single-wall carbon nanotube hybrid orbital local wave function hopping energy energy gap |
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