Journal of Structural Chemistry

, Volume 59, Issue 6, pp 1251–1257 | Cite as

A First-Principles Calculation of Electronic Properties of LiNH2 and NaNH2

  • E. B. Kaizer
  • N. G. Kravchenko
  • A. S. Poplavnoi


Band spectra, densities of states, total and deformation densities of α-LiNH2 and α-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 α-LiNH2 and mainly by sodium and nitrogen states in α-NaNH2. The bottom of the conduction band appears in both crystals in the center of the Brillouin zone. α-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 α-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.


density functional electronic structure electron density chemical bonding hydrogen storage alkali metal amides 


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  1. 1.
    K. R Babu and G. Vaitheeswaran. J. Phys.: Condens. Matter., 2014, 26, 235503.Google Scholar
  2. 2.
    B. P. Tarasov, M. V. Lototskii, and V. A. Yartys. Rus. J. Gen. Chem., 2006, L(6), 34.Google Scholar
  3. 3.
    V. M. Azhazha, M. A. Tikhonovsky, A. G. Shepelev, Yu. P. Kurilo, T. A. Ponomarenko, and D. V. Vinogradov. Probl. At. Sci. Technol., 2006, 15(1), 145.Google Scholar
  4. 4.
    B. Sakintuna, F. Lamari–Darkrim, and M. Hirscher. Int. J. Hydrogen Energy, 2007, 32, 1121.CrossRefGoogle Scholar
  5. 5.
    R. Juza and K. Opp. Z. Anorg. Allg. Chem., 1951, 266, 313.CrossRefGoogle Scholar
  6. 6.
    J. B. Yang, X. D. Zhou, W. J. James, and W. B. Yelon. Appl. Phys., 2006, 88, 041914.Google Scholar
  7. 7.
    R. S. Chellappa, D. Chandra, M. Somayazulu, S. A. Gramsch, and R. J. Hemley. J. Phys. Chem. B, 2007, 111, 10785.CrossRefGoogle Scholar
  8. 8.
    X. Huang, D. Li, F. Li, X. Jin, S. Jiang, W. Li, X. Yang, Q. Zhou, B. Zou, Q. Cui, B. Liu, and T. Cui. J. Phys. Chem. C, 2012, 116, 9744.CrossRefGoogle Scholar
  9. 9.
    H. Yamawaki, H. Fujihisa, Y. Gotoh, and S. Nakano. J. Phys. Chem. B, 2014, 118, 9991.CrossRefGoogle Scholar
  10. 10.
    Y. Zhong, H. Zhou, Ch. Hu, D. Wang, and G. Rao. J. All. Comp., 2012, 544, 129.CrossRefGoogle Scholar
  11. 11.
    D. L. V. K. Prasad, N. W. Ashcroft, and R. Hoffmann. J. Phys. Chem. A, 2012, 116, 10027.CrossRefGoogle Scholar
  12. 12.
    M. Nagib, H. Kistrup, and H. Jacobs. Atomkernenergie, 1975, 26, 87.Google Scholar
  13. 13.
    A. Liu and Y. Song. J. Phys. Chem. B, 2011, 115, 7.CrossRefGoogle Scholar
  14. 14.
    Y. Zhong, H. Zhou, C. Hu, D. Wang, and A. R. Oganov. J. Phys. Chem. C, 2012, 116, 8387.CrossRefGoogle Scholar
  15. 15.
    K. Miwa, N. Ohba, and S. Towata. Phys. Rev. B, 2005, 71, 195109.CrossRefGoogle Scholar
  16. 16.
    J. F. Herbst and L. G. Hector Jr. Phys. Rev. B, 2005, 72, 125120.CrossRefGoogle Scholar
  17. 17.
    R. Dovesi, V. R. Saunders, C. Roetti, and R. Orlando. CRYSTAL14 User′s Manual, 2009.Google Scholar
  18. 18.
    R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich–Wilson. Zeit. Kristallogr., 2005, 220(5–6), 571.Google Scholar
  19. 19.–sets.php.Google Scholar
  20. 20.
    M. F. Peintinger, D. V. Oliveira, and T. Bredow. J. Comput. Chem., 2013, 34(6), 451.Google Scholar
  21. 21.
    R. Dovesi, M. Causa, R. Orlando, and C. Roetti. J. Chem. Phys., 1990, 92, 7402.CrossRefGoogle Scholar
  22. 22.
    R. Dovesi, E. Ermondi, E. Ferrero, C. Pisani, and C. Roetti. Phys. Rev., 1983, B29, 3591–3600.Google Scholar

Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • E. B. Kaizer
    • 1
  • N. G. Kravchenko
    • 1
  • A. S. Poplavnoi
    • 1
  1. 1.Kemerovo State UniversityKemerovoRussia

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