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The Stability and Hydrogen Adsorption Properties of Ti Doped Superatomic-Al12C Cluster

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Abstract:

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)6 not 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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Periodical:

Solid State Phenomena (Volume 263)

Pages:

155-159

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.263.155

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Online since:

September 2017

Authors:

Xue Ke Wu*, Song Zhang, Li Yue, Tao Jing

Keywords:

Density Functional Theory (DFT), Hydrogen Adsorption, Structural Stability, Superatomic-Cluster

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© 2017 Trans Tech Publications Ltd. All Rights Reserved

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