Model for the Formation Energies of Alanates and Boranates
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https://figshare.com/articles/dataset/Model_for_the_Formation_Energies_of_Alanates_and_Boranates/2998399
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资源简介:
We develop a simple model for the formation energies (FEs) of alkali and alkaline 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.
创建时间:
2007-07-05



