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A Density Functional Study of α-Mg(BH4)2

✍ Scribed by Wijs, Gilles A. de; Fichtner, Maximilian; Brocks, Geert; Setten, Michiel J. van

Book ID
115494641
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
168 KB
Volume
20
Category
Article
ISSN
0897-4756

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## Abstract We present structural, electronic, bonding and vibrational properties of new type hydrogen storage material calcium amidoborane ${\rm Ca}({\rm NH}\_{2}{\rm BH}\_{3})\_{2}$ by first principles density functional theory using plane wave pseudopotential method. The calculated ground state