Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 59, Issue 6, Pages 1251-1257Publisher
PLEIADES PUBLISHING INC
DOI: 10.1134/S002247661806001X
Keywords
density functional; electronic structure; electron density; chemical bonding; hydrogen storage; alkali metal amides
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Band spectra, densities of states, total and deformation densities of -LiNH2 and -NaNH2 are calculated from the first principles using the density functional method in the all-electron approximation. The upper valence band is formed mostly by nitrogen p-states with a small admixture of metal states, the lower conduction bands are formed by the states of all atoms in -LiNH2 and mainly by sodium and nitrogen states in -NaNH2. The bottom of the conduction band appears in both crystals in the center of the Brillouin zone. -LiNH2 exhibits indirect-gap transitions at the absorption edge and three valence band extrema at a short distance of 0.15 eV from each other. The top of the valence band in -NaNH2 appears in the center of the Brillouin zone with the competing maximum at the lateral point at a distance of 0.06 eV. The electron density distributions testify that polar covalent bonding occur inside the amide anion and ionic bonding occurs between the metal and the amide ion.
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