A model for the formation energies of alanates and boranates

Details A model for the formation energies of alanates and boranates A model for the formation energies of alanates and boranates

2006-11-27

arxiv.org/abs/cond-mat/0611665v1

J. Phys. Chem. C 111 No. 26, 9592 - 9594, (2007)

Physics

Condensed Matter

Materials Science

3 pages, 2 figures

Scientific paper

10.1021/jp070039r

We 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.

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