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Journal of Structural Chemistry

, Volume 59, Issue 6, pp 1258–1264 | Cite as

First Principles Investigations of the Crystal Structure, Electron Spectra, and Chemical Bonding in the Low-Temperature Phase of Lithium Imide

  • N. G. KravchenkoEmail author
  • V. V. Zhdanov
  • E. B. Kaizer
  • A. S. Poplavnoi
Article
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Abstract

The density functional method in the full-electron approximation is used to calculate optimized structural parameters, band spectrum, density of states, electron density maps and to study chemical bonding in the low-temperature phase of lithium imide with a crystal structure of the space group Ima2. The valence band width is 15.14 eV, and it consists of three subzones (slightly dispersed bottom subzone, medium subzone, and top subzone with a width of ~2.4 eV) due to dispersion cased by hybridization of hydrogen s states and nitrogen p states. The top of the valence band and the bottom of the conduction band are in the center of the Brillouin zone, the width of the band gap is 4.48 eV, the absorption edge is direct. The electron density maps demonstrate chains of N–H complexes bound by pairs of Li atoms. The Li–N bond is predominantly ionic, while the N–H bond is polar covalent.

Keywords

hydrogen storage lithium imide density functional electronic spectra chemical bonding 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • N. G. Kravchenko
    • 1
    Email author
  • V. V. Zhdanov
    • 1
  • E. B. Kaizer
    • 1
  • A. S. Poplavnoi
    • 1
  1. 1.Kemerovo State UniversityKemerovoRussia

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