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| 封口型单壁碳纳米管电子结构的密度泛函研究 | |
| 引用本文： | 王利光,何道伟,闫雨桐,TERENCE KSW,TSUKADAM. 封口型单壁碳纳米管电子结构的密度泛函研究[J]. 黑龙江水专学报, 2011, 2(3): 45-48 |
| 作者姓名： | 王利光 何道伟 闫雨桐 TERENCE KSW TSUKADAM |
| 作者单位： | 1. 江南大学理学院,江苏无锡,214122 2. 新加坡南洋理工大学电气与电子工程学院,新加坡,636798 3. 东北大学世界先进材料研究中心,仙台日本980-8577 |
| 基金项目： | 国家重点基础研究发展规划项目（2008CB716204）;教育部国际合作研究项目（20060360563）;汀苏省自然科学基金项目（BK2008097）;中央高校基础科研专项资金资助项目（JUSRP31005） |
| 摘 要： | 采用密度泛函(DFT)的B3LYP基组和非平衡格林函数方法对封口型单壁碳纳米管及在碳纳米管外接Au电极的纳米器件的量子结构、密利根电荷分布、电子传输和态密度等特性进行了理论研究.结果发现HOMO (Highest Occupied Molecular Orbital)和LUMO(Lowest Unoccupied Molecular Orbital)间的能隙Eg=0.973 8 eV,呈现半导体特征；态密度与电子输运谱具有很好的对应关系；电子输运主要集中在能量E＜O.O eV的区域. |
| 关 键 词： | 密度泛函 封口型单壁碳纳米管 电子传输 态密度 |
Density functional for electronics properties of the capped single-wall carbon nanotube |
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| WANG Li-guang,HE Dao-wei,YAN Yu-tong,TERENCE KSW,TSUKADAM. Density functional for electronics properties of the capped single-wall carbon nanotube[J]. Journal of Heilongjiang Hydraulic Engineering College, 2011, 2(3): 45-48 | |
| Authors: | WANG Li-guang HE Dao-wei YAN Yu-tong TERENCE KSW TSUKADAM |
| Affiliation: | WANG Li-guang, HE Dao-wei, YAN Yu tong, TERENCE KSW , M. Tsukada(1. School of Science, Jiangnan University, Wuxi, China, 214122; 2. School of Electrical and Electronic Engineering, Nan yang Technological University, Singapore 636798; 3. WPI-AIMR, Tohoku University, Sendai, Japan, 980 8577) |
| Abstract: | Density functional theory （B3LYP Basic set） and non-equilibrium Green function method are a- dopted to studied electronic conformation, charge Milliken population, electron transmission, density of state. The results explain that the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital Eg=0. 973 8 eV, the capped carbon nanotube behaves the semiconductor; a good correspondence between the density of state and the electronic transmission spectrum; the electrons transport through the capped carbon nanotube in the energy region EG0. 0 eV. |
| Keywords: | density functional capped single- wall carbon Nanotube electron transmission density of state |
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