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| H2与C,BN和GaN纳米管的相互作用势能 | |
| 引用本文： | 沈海军. H2与C,BN和GaN纳米管的相互作用势能[J]. 分子科学学报, 2008, 24(1): 65-68 |
| 作者姓名： | 沈海军 |
| 作者单位： | 南京航空航天大学航空宇航学院,江苏,南京,210016 |
| 基金项目： | 南京航空航天大学科研创新基金资助项目(Y0507-013) |
| 摘 要： | 基于C,B,N和Ga与H原子间的L-J势函数,系统计算了H2处于(n,n)(n=8,10,12)单壁C,BN和GaN纳米管内部及外部不同处的势能.根据势能变化曲线,分析了3种纳米管氢物理吸附能力的差异,给出了H2在3种纳米管外部的势能表达式.研究结果表明:3种纳米管内部的氢吸附力均分别高于管外;随着纳米管直径的增加,各纳米管管内的氢吸附力均略有下降,而管外变化不明显;GaN,BN和C纳米管依次具有更好的储氢能力. |
| 关 键 词： | 纳米管 H2 势能 储氢 |
| 文章编号： | 1000-9035(2008)01-0065-04 |
| 修稿时间： | 2007-07-24 |
The potential energy of H2 inside and outside C,BN,GaN nanotubes |
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| SHEN Hai-jun. The potential energy of H2 inside and outside C,BN,GaN nanotubes[J]. Journal of Molecular Science, 2008, 24(1): 65-68 | |
| Authors: | SHEN Hai-jun |
| Abstract: | On the basis of the L-J potential functions of C,B,N,Ga and H atoms,the potential of H2 inside and outside the(n,n)(n=8,10,12) C,BN,and GaN nanotubes was calculated.Further the hydrogen adsorption-affinity of the three nanotubes were compared and discussed,and the expression of H2 outside the nanotubes was given.It is shown that all the nanotubes have larger hydrogen adsorption-affinity inside them than outside,and with the increase of the tube-diameter,the H adsorption-affinity inside tubes decreases and the adsorption-affinity outside has only little change.The hydrogen storage properties of the nanotubes have the order of GaN |
| Keywords: | nanotube H2 potential energy hydrogen storage |
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