平面星形Li6Si6团簇的结构及其储氢性能研究
The structures and hydrogen storage properties of planar Li6Si6 star-like clusters

采用密度泛函理论(DFT)方法研究平面星形Li6Si6团簇的结构及其储氢性能. 结果表明, 氢分子能在平面星形Li6Si6团簇表面发生吸附, 每个Li原子周围均可有效吸附三个氢分子, 结构的稳定性及合适的吸氢条件表明平面星形Li6Si6团簇在常温常压条件下可以作为储氢媒介.
Using density functional theory (DFT) method study the structures and hydrogen storage properties of planar Li6Si6 star-like cluster.The results show that the hydrogen molecules can be adsorbed on the planar star-like cluster of the alkali metal Li decorated Si6 clusters. And every Li atom can adsorb three hydrogen molecules availably, it also shows that the planar Li6Si6 star-like cluster has the potential to become effective hydrogen storage medium under atmospheric pressure conditions.