| Li掺杂硼氮纳米管与氢相互作用的密度泛函研究 |
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| 引用本文： | 李佐,陈海花,程新路.Li掺杂硼氮纳米管与氢相互作用的密度泛函研究[J].西南民族学院学报(自然科学版),2009,35(6):1241-1244. |
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| 作者姓名： | 李佐 陈海花 程新路 |
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| 作者单位： | 四川大学原子与分子物理研究所,四川成都610065 |
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| 摘 要： | 采用密度泛函广义梯度近似（GGA）方法研究了碱金属锂原子掺杂硼氮纳米管（BNNT（8，0））与氢分子的相互作用．优化得到了稳定的几何结构，Li@BNNT复合结构可以吸附三个氢分子．通过分析态密度分布和结合能，说明这种结构可以作为一种储氢材料．为碱金属掺杂硼氮纳米管储氢性质的研究提供了基础．
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| 关 键 词： | 硼氮纳米管 储氢 态密度 结合能 |
DFT study of the interaction of hydrogen with Li doped BN (8, 0) nanotube |
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| LI Zuo,CHEN Hai-hua,CHENG Xin-lu.DFT study of the interaction of hydrogen with Li doped BN (8, 0) nanotube[J].Journal of Southwest Nationalities College(Natural Science Edition),2009,35(6):1241-1244. |
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| Authors: | LI Zuo CHEN Hai-hua CHENG Xin-lu |
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| Institution: | (Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. C.) |
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| Abstract: | The interaction of hydrogen with Li doped BN （8, 0） nanotube is investigated by the density functional theory （DFT） with the generalized gradient approximation （GGA）. The optimized stable structures are obtained, which could adsorb three hydrogen molecules. By analyzing the density of state （DOS） and the binding energies, it indicates that the structure could be a material of hydrogen storage. Our results provide foundation to study the properties of hydrogen storage on alkali metal doped BN nanotube. |
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| Keywords: | BN nanotube hydrogen storage projected density of state （DOS） binding energy |
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