平面星形Li_6Si_6团簇的结构及其储氢性能研究  

The structures and hydrogen storage properties of planar Li_6Si_6 star-like clusters

作　　者：阮文[1] 宋红莲[1] 伍冬兰[1] 罗文浪[1] 余晓光[1] 谢安东[1] 

机构地区：[1]井冈山大学数理学院,吉安343009

出　　处：《原子与分子物理学报》2018年第1期68-72,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11264020;11364023);江西省教育厅科技研究项目(GJJ160737);井冈山大学博士科研启动基金(JZB11003);江西省原子与分子物理重点学科(2011-2015);江西省自然科学基金(20171BAB201020)

摘　　要：采用密度泛函理论(DFT)方法研究平面星形Li_6Si_6团簇的结构及其储氢性能.结果表明,氢分子能在平面星形Li_6Si_6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Li_6Si_6团簇在常温常压条件下可以作为储氢媒介.The structures and hydrogen storage properties of planar Li6 Si6 star - like clusters were studied by using the density functional theory （DFT） method. 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.

关 键 词：平面星形Li6Si6团簇 密度泛函理论(DFT) 吸附能 储氢 

分 类 号：O641[理学—物理化学] O561[理学—化学]