| 小直径螺旋型单壁碳纳米管电子结构的计算 |
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| 引用本文： | 郭连权,冷利,刘嘉慧,宋开颜,马贺,李大业,张平. 小直径螺旋型单壁碳纳米管电子结构的计算[J]. 沈阳工业大学学报, 2011, 33(5): 506-509 |
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| 作者姓名： | 郭连权 冷利 刘嘉慧 宋开颜 马贺 李大业 张平 |
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| 作者单位： | 沈阳工业大学理学院;沈阳工业大学基础教育学院; |
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| 基金项目： | 辽宁省自然科学基金资助项目(20062040) |
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| 摘 要： | 针对结构参数（m，n）为（4，1）、（4，2）和（5，2）等小直径螺旋型单壁碳纳米管的电子结构，采用密度泛函理论、第一性原理以及ABINIT软件进行了理论计算，得到了上述管的电子能带及其态密度曲线，并分析了这些管的导电性能.计算结果表明：（4，1）和（5，2）这两种单壁碳纳米管无能量禁带，均属于金属型；而（4，2）管有能量禁带，属于半导体型.此结论与用金属型单壁碳纳米管的判据|m-n|=3J（J=0，1，2，3，…）给出的结果一致.
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| 关 键 词： | 小直径 单壁碳纳米管 螺旋型 密度泛函理论 第一性原理 ABINIT软件 能带 态密度 |
Calculation of electronic structure of spiral single-walled carbon nanotubes with small diameter |
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| GUO Lian-quana,LENG Lia,LIU Jia-huib,SONG Kai-yana,MA Hea,LI Da-yeb,ZHANG Pinga. Calculation of electronic structure of spiral single-walled carbon nanotubes with small diameter[J]. Journal of Shenyang University of Technology, 2011, 33(5): 506-509 |
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| Authors: | GUO Lian-quana LENG Lia LIU Jia-huib SONG Kai-yana MA Hea LI Da-yeb ZHANG Pinga |
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| Affiliation: | GUO Lian-quana,LENG Lia,LIU Jia-huib,SONG Kai-yana,MA Hea,LI Da-yeb,ZHANG Pinga(a.School of Science,b.School of Basic Education,Shenyang University of Technology,Shenyang 110870,China) |
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| Abstract: | The electronic structures of spiral single-walled carbon nanotubes(SWNTs) with small diameter and structural parameters of(m,n) as(4,1),(4,2) and(5,2) were calculated with the density functional theory,first-principle and ABINIT software.The curves for the electronic energy band and state density of above-mentioned nanotubes were obtained,and the conductivity of the nanotubes was analyzed.The calculated results show that both(4,1) and(5,2) type of SWNTs have no energy band gap,and are metallic type.However,... |
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| Keywords: | small diameter single-walled carbon nanotubes spiral type density functional theory first-principle ABINIT software energy band state density |
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