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中文摘要：
利用密度泛函理论研究B6和LimB6（m=1-2）团簇的结构及其储氢性能．结果表明，氢分子在B6团簇的三种可能结构中均发生解离吸附，Li原子在B6团簇表面不发生团聚，每一个Li原子均吸附几个氢分子．其中以两个Li原子修饰笼形B6团簇吸附完整氢分子数最多，储氢质量分数为20．38％，氢分子的平均吸附能为1．683kcal／mol，表明了它在常温常压条件下作为储氢材料的可行性．
英文摘要：
The structures and the hydrogen storage capacities of the B6 clusters and the lithium decorated B6 clusters are investigated by using the density functional theory. The results show that the hydrogen is adsorbed in the atomic form by chemical bonds in the three possible structures of the B6 cluster. The lithium atoms do not cluster on the surface of decorated B6 cluster. Every lithium atom, as hydrogen molecules are adsorbed on the surface of lithium atoms decorated B6 clusters, can adsorb several intact hydrogen molecules. Of the lithium decorated B6 clusters the B6 cage cluster which is decorated by two lithium atoms can most adsorb the intact hydrogen molecules. The calculated gravimetric density and the average adsorption energy of hydrogen molecule are 20.38% and 1.683 kcal/mol, respectively, which are suitable for reversible hydrogen storage under the ambient condition of the normal temperature and pressure.
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