| 掺硼水吸附碳纳米管电子场发射性能的第一性原理研究 |
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| 引用本文： | 陈国栋,王六定,张教强,曹得财,安博,丁富才,梁锦奎.掺硼水吸附碳纳米管电子场发射性能的第一性原理研究[J].物理学报,2008,57(11):7164-7167. |
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| 作者姓名： | 陈国栋 王六定 张教强 曹得财 安博 丁富才 梁锦奎 |
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| 作者单位： | (1)西北工业大学应用化学系，西安 710072; (2)西北工业大学应用物理系，西安 710072 |
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| 基金项目： | 国家自然科学基金，西北工业大学研究生创业种子基金( |
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| 摘 要： | 运用第一性原理研究了掺硼碳纳米管(BCNT)顶端吸附水分子后的电子场发射性能.结果表明：掺B及吸附H2O的碳纳米管(BCNT+H2O)端部形成电子聚集的原子尺度微区，其电子态密度(DOS)在费米能级(Ef)附近有很大提高.根据计算的电子DOS，HOMO/LUMO及Mulliken电荷分布等可知BCNT+H2O比CNT+H2O有更好的场发射性能.
关键词：
掺硼碳纳米管
吸附
密度泛函理论
电子场发射
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| 关 键 词： | 掺硼碳纳米管 吸附 密度泛函理论 电子场发射 |
| 收稿时间： | 5/4/2008 12:00:00 AM |
First-principles study of electron field emission from the carbon nanotube with B doping and H2O adsorption |
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| Chen Guo-Dong,Wang Liu-Ding,Zhang Jiao-Qiang,Cao De-Cai,An Bo,Ding Fu-Cai,Liang Jin-Kui.First-principles study of electron field emission from the carbon nanotube with B doping and H2O adsorption[J].Acta Physica Sinica,2008,57(11):7164-7167. |
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| Authors: | Chen Guo-Dong Wang Liu-Ding Zhang Jiao-Qiang Cao De-Cai An Bo Ding Fu-Cai Liang Jin-Kui |
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| Abstract: | The electron field emission performance of CNT doped with one Boron atom and with one adsorbed H2O molecular (BCNT+H2O) was investigated through the calculations of density functional theory (DFT) in this paper. The results indicated that there is an atomic scale region of electron congregation near the top of BCNT+H2O, and the electronic density of states (DOS) round the Fermi level is enhanced obviously. It is expected that BCNT+H2O be suitable for the field emission of electrons,judging from the calculation results of DOS, HOMO/LUMO and Mulliken charge population. |
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| Keywords: | boron doped carbon nanotube adsorption density functional theory electron field emission |
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