| B和N原子掺杂超长(3,3)单壁碳纳米管的从头算研究 |
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| 引用本文： | 王艳丽,颜红侠,黄英,张军平.B和N原子掺杂超长(3,3)单壁碳纳米管的从头算研究[J].分子科学学报,2011,27(1):34-38. |
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| 作者姓名： | 王艳丽 颜红侠 黄英 张军平 |
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| 作者单位： | 西北工业大学理学院应用化学系; |
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| 基金项目： | 陕西省自然科学基金资助项目(2007B10) |
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| 摘 要： | 用从头算的周期边界条件方法,建立了(3,3)型超长单壁碳纳米管的新模型.使用B3LYP/3-21G方法计算了B和N掺杂纳米管的结构参数、掺杂能量、能带结构以及能隙.研究表明,B和N原子掺杂的(3,3)型单壁碳纳米管具有直接带隙半导体特征,其α轨道计算所得能隙值分别为1.797和2.041 eV.
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| 关 键 词： | 碳纳米管 掺杂 周期边界条件(PBC) 超长 能带 |
Theoretical study on very long B-doped or N-doped armchair(3,3)single wall carbon nanotubes by ab initio calculation |
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| WANG Yan-li,YAN Hong-xia,HUANG Ying,ZHANG Jun-ping.Theoretical study on very long B-doped or N-doped armchair(3,3)single wall carbon nanotubes by ab initio calculation[J].Journal of Molecular Science,2011,27(1):34-38. |
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| Authors: | WANG Yan-li YAN Hong-xia HUANG Ying ZHANG Jun-ping |
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| Institution: | WANG Yan-li,YAN Hong-xia,HUANG Ying,ZHANG Jun-ping(School of Natural and Applied Sciences,Northwestern Polytechnical University,Xi'an 710072,China) |
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| Abstract: | A new calculation model for the very long armchair(3,3) single wall carbon nanotubes has been established by the periodic boundary condition method of ab initio calculation.The model of structure parameters,energy,band structure,and the energy gap on the B-doped or N-doped armchair(3,3) single wall carbon nanotubes have been investigated by B3LYP/3-21G* method.The results showed that the B-doped or N-doped(3,3) carbon nanotubes is a kind of semiconductor material with a direct and wide energy band,and the e... |
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| Keywords: | carbon nanotubes doped the periodic boundary condition(PBC) very long band structure |
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