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• W1982604477 abstract "We use large-scale first-principles molecular dynamics simulations to find possible ways to make magnesium dication conductors based on Mg(BH4)2. The Mg atoms are confined in a tetrahedral cage of BH4 groups and coordinated by eight hydrogen atoms from these groups. These Mg atoms do not move outside the cage either in high- or low-temperature phases. After introducing larger-sized AlH−4 anions by substitution of 20% BH−4, the Mg atoms are able to move outside the cage with coordination from hydrogen atoms of BH−4 located outside the cage. Substitution by Cl− and I− anions did not allow large Mg movements." @default.
• W1982604477 created "2016-06-24" @default.
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• W1982604477 date "2014-01-01" @default.
• W1982604477 modified "2023-10-06" @default.
• W1982604477 title "Magnesium ion dynamics in Mg(BH₄)_2(1−x)X_2x(X = Cl or AlH₄) from first-principles molecular dynamics simulations" @default.
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• W1982604477 doi "https://doi.org/10.1039/c3ra42453g" @default.
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