Abstract
Based on the first-principles density functional theory, we proposed a stable icosahedral B12-containing core-shell structure of B12@Mg20Al12. The vibrational frequency analysis and the molecular dynamics (MD) simulations indicate the good stability of B12@Mg20Al12 structure. Analysis of the chemical bonding characters shows that there are multi-center two-electron σ bonds formed by p electrons of B and Al atoms and s electrons of Mg atoms, which can form strong connections in the whole B12@Mg20Al12. This can be the powerful evidence of the structural stability. The potential application of B12@Mg20Al12 in hydrogen storage has also been investigated. Calculation results show that about 146 hydrogen molecules, which present a double-shell distribution, can be absorbed at most, corresponding to a high hydrogen capacity of 23.7 wt%, which means the B12@Mg20Al12 can be a promising candidate of high-capacity hydrogen storage materials.
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