| 硼氮共掺杂碳纳米管水分子内表面吸附电子特性研究 |
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| 引用本文： | 韦建卫,曾晖,田永红,陶必松,于永兵,蔡安康,陈亚强.硼氮共掺杂碳纳米管水分子内表面吸附电子特性研究[J].长江大学学报,2010,7(4):16-18. |
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| 作者姓名： | 韦建卫 曾晖 田永红 陶必松 于永兵 蔡安康 陈亚强 |
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| 作者单位： | 重庆理工大学光电信息学院,重庆,400054;长江大学物理科学与技术学院,湖北,荆州,434023 |
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| 基金项目： | 国家自然科学基金项目(10947161); 重庆理工大学科研启动基金项目(2008ZD16) |
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| 摘 要： | 基于第一性原理的密度泛函理论,通过迭代求解密度泛函理论近似的薛定谔方程,计算硼氮共掺杂碳纳米管体系的总能,得到了体系的几何结构和电子结构,并研究了硼氮共掺杂碳纳米管的水分子内表面吸附3种位型的吸附特性。结果表明,不论水分子初始位置如何,都将吸附在一个特定的位型上。此外,水分子吸附在体系的能隙中引入一个强局域性的吸附杂质带,导致体系的范霍夫奇异峰值发生变化,这对体系的输运和光学性能产生不可忽视的影响。
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| 关 键 词： | 硼氮共掺杂 碳纳米管 吸附 集合结构 电子结构 |
Electronic Proterties of Water Molecular Adsorbed Inside Boron/Nitrogen Co-doped Carbon Nanotubes |
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| WEI Jian-wei ZENG Hui,TIAN Yong-hong TAO Bi-song,YU Yong-bing,CAI An-kang,CHEN Ya-qiang.Electronic Proterties of Water Molecular Adsorbed Inside Boron/Nitrogen Co-doped Carbon Nanotubes[J].Journal of Yangtze University,2010,7(4):16-18. |
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| Authors: | WEI Jian-wei ZENG Hui TIAN Yong-hong TAO Bi-song YU Yong-bing CAI An-kang CHEN Ya-qiang |
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| Institution: | WEI Jian-wei(Chongqing Institute of Technology,Chongqing 400054) ZENG Hui,TIAN Yong-hong(Yangtze University,Jingzhou 424023) TAO Bi-song,YU Yong-bing,CAI An-kang,CHEN Ya-qiang(Chongqing Institute of Technology,Chongqing 400054) |
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| Abstract: | Based on density of functional theory of first-principle calculation,the paper has investigated the situation that the water molecular is adsorbed inside boron/nitrogen co-doped carbon nanotubes.The results show that the water molecular would be adsorbed at a special position without respect to the initial position.Besides,the adsorption introduces an extreme local subband in the band gap,which induces the change of Van Hove peaks and do exert an influence on the electronic transport and optical properties. |
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| Keywords: | boron/nitrogen co-doping carbon nanotube adsorb |
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