标题：The stability and hydrogen adsorption properties of Ti doped superatomic-Al12C cluster
作者：Wu, Xue Ke ;Zhang, Song ;Yue, Li ;Jing, Tao
作者机构：[Wu, Xue Ke ;Zhang, Song ;Yue, Li ;Jing, Tao ] School of Physics and Electronic Engineering, Kaili University, Kaili; 556011, China;[Jing, Tao ] Schoo 更多
会议名称：International Conference on Functional Materials and Metallurgy, ICFMM 2016
会议日期：August 3, 2016 - August 5, 2016
来源：Solid State Phenomena
摘要：The structural stability, metallicity and hydrogen adsorption properties of Ti doped superatomic-Al12C cluster have been investigated by first-principles based on density functional theory. The results show that the structural stability of Al12C has been enhanced after replacing the central Al atom of icosahedra Al13 configuration by carbon atom, and the most stable structure and stability of Al12CTi and the lowest energy structures of Al12CTi(H2)n(n=1-8) are searched and discussed. Moreover, the Al12CTi(H2)6not only exhibits strong stability according to HOMO-LUMO energy gap analysis, but also absorbs six hydrogen molecules in the absorb energy range of physical and chemical absorption, which could be considered as a candidate for hydrogen absorption materials development.
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