A model for the formation energies of alanates and boranates

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dc.creatorvan Setten, M. J.
dc.creatorde Wijs, G. A.
dc.creatorBrocks, G.
dc.date2006-11-27
dc.date.accessioned2026-07-07T08:12:45Z
dc.date.available2026-07-07T08:12:45Z
dc.descriptionWe develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)- anions. The FEs agree well with values obtained from first principles calculations and with experimental FEs. The model shows that details of the crystal structure are relatively unimportant. The small size of the (BH4)- anion causes a strong bonding in the crystal, which makes boranates more stable than alanates. Smaller alkali or alkaline earth cations do not give an increased FE. They involve a larger ionization potential that compensates for the increased crystal bonding.
dc.description3 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0611665
dc.identifierhttp://arxiv.org/abs/cond-mat/0611665
dc.identifierJ. Phys. Chem. C 111 No. 26, 9592 - 9594, (2007)
dc.identifierdoi:10.1021/jp070039r
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/132563
dc.subjectMaterials Science
dc.titleA model for the formation energies of alanates and boranates
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