First Principles Calculations of Double Metal Amidoboranes

Abstract:

Double metal amidoborans are considered to the most promising candidates for metal amidoborans. In this paper, the crystal structures, electronic properties, chemical bonds, hydrogen removal energies, and HOMO-LUMO of NaAB, NaLiAB, and NaMgAB have been studied. The GGA corrected density functional theory have been employed in the first principles calculations. Due to the alkali and alkali earth metals coexisting, the crystal structures of these compounds change significantly and the B–H, N–H and B-N bond lengths shorten. Moreover, the band structures and density of states of NaAB, NaLiAB, and NaMgAB were calculated. The charge density distributions and bond populations are used to understand the nature of bonding. The hydrogen removal energy states removing H(B) and H(N) from NaLiAB more easily than NaAB and NaMgAB. In addition, the frontier molecular orbital reveals that the intermolecular and intramolecular dehydrogenation of NaLiAB and NaMgAB may concur. The calculated HOMO-LUMO energy gaps suggest that the chemical reactivity is: NaLiAB> NaAB> NaMgAB.

• Periodical: Materials Science Forum (Volume 852)
• Pages: 792-798
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.852.792
• Online since: April 2016
• Authors: Yang Wang*, Qiang Wang
• Keywords: Amidoboranes, Crystal Structure, Electronic Properties, First Principles, HOMO-LUMO

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