| H2在Li掺杂Al7C+上吸附的理论研究 |
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| 引用本文： | 秦彦军,陈宏善,马占林,杨慧慧,李斐. H2在Li掺杂Al7C+上吸附的理论研究[J]. 原子与分子物理学报, 2014, 31(6): 414-418 |
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| 作者姓名： | 秦彦军 陈宏善 马占林 杨慧慧 李斐 |
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| 作者单位： | 甘肃省兰州市西北师范大学,甘肃省兰州市西北师范大学,甘肃省兰州市西北师范大学,甘肃省兰州市西北师范大学,甘肃省兰州市西北师范大学 |
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| 摘 要： | 摘要: 利用密度泛函理论研究了H2分子在Li掺杂Al7C+团簇上的吸附．对于Al7C+团簇，H2分子的吸附能仅为-0.017eV,掺杂Li原子到Al7C+团簇可以明显增强对H2分子的吸附．吸附一个H2分子时吸附能可以达到-0.151eV，吸附四个H2分子的平均吸附能为-0.073eV．根据自然键轨道分析，电荷从Li原子向Al7C+团簇转移，带正电的Li离子极化H2分子并且增强了H2分子与Al7CLi+团簇之间的相互作用．
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| 关 键 词： | Al7CLi+团簇；电子结构；H2分子吸附 |
| 收稿时间： | 2013-07-04 |
| 修稿时间： | 2013-08-04 |
Theoretical study of adsorption of H2 on Li-doped Al7C+ cluster |
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| Qin Yan-Jun,and. Theoretical study of adsorption of H2 on Li-doped Al7C+ cluster[J]. Journal of Atomic and Molecular Physics, 2014, 31(6): 414-418 |
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| Authors: | Qin Yan-Jun and |
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| Affiliation: | Northwest Normal University,,Northwest Normal University,Northwest Normal University,Northwest Normal University |
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| Abstract: | Abstract: Adsorption of H2 molecules on Li-doped Al7C+ cluster is investigated using the density-functional theory. For Al7C+ cluster, the adsorption energy of H2 molecule is only -0.017eV. The adsorption of H2 molecules can be markedly strengthened by doping Li atom into Al7C+ cluster. The average adsorption energy can reach -0.151eV and -0.073eV when one or four H2 molecules are adsorbed. The NBO analysis shows that the charges transfer from Li atom to Al7C+ cluster, thus the positively charged Li+ could polarize H2 molecules and enhance the interaction between H2 molecules and the Al7C+ cluster. |
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