Tuesday, November 6, 2012

1211.0718 (Tran Doan Huan et al.)

Low-Energy Polymeric Phases of Alanates    [PDF]

Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques, Silvana Botti, Alexander Willand, Stefan Goedecker
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH$_4$] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH$_4$ plays a dominant role in a series of alanates, including LiAlH$_4$, NaAlH$_4$, KAlH$_4$, Mg(AlH$_4$)$_2$, Ca(AlH$_4$)$_2$ and Sr(AlH$_4$)$_2$. In particular, most of the low-energy structures discovered for the whole series are characterized by networks of corner-sharing [AlH$_6$] octahedra, forming wires and/or planes throughout the materials. Finally, for Mg(AlH$_4$)$_2$ and Sr(AlH$_4$)$_2$, we identify two polymeric phases to be lowest in energy at low temperatures.
View original: http://arxiv.org/abs/1211.0718

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