Low-Energy Polymeric Phases of Alanates

Huan, Tran Doan and Amsler, Maximilian and Marques, Miguel A. L. and Botti, Silvana and Willand, Alexander and Goedecker, Stefan. (2012) Low-Energy Polymeric Phases of Alanates. Physical Review Letters, 110 (13). p. 135502.

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Official URL: https://edoc.unibas.ch/76331/

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Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH4] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH4 plays a dominant role in a series of alanates, including LiAlH4, NaAlH4, KAlH4, Mg(AlH4)(2), Ca(AlH4)(2), and Sr(AlH4)(2). In particular, most of the low-energy structures discovered for the whole series are characterized by networks of corner-sharing [AlH6] octahedra, forming wires and/or planes throughout the materials. Finally, for Mg(AlH4)(2) and Sr(AlH4)(2), we identify two polymeric phases to be lowest in energy at low temperatures.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 12:08
Deposited On:22 Apr 2020 12:08

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