Band structure and electronic properties of lithium azide (LiN3)

Document Type

Article

Publication Date

2-1991

Department

Department of Physics

Abstract

Ab initio Hartree–Fock band structure and molecular calculations have been performed to study the electronic structure of LiN3 in a monoclinic C 2/m crystal structure. The total energy, band structure, density of states, and charge densities are computed. The calculated lattice energy (energy to separate the ions infinitely apart) of 8.6 eV agrees very well with 8.45 eV deduced from Madelung and London polarizability energies. The calculated split of the N 1s core bands of 5.0 eV compares favorably with the experimental X‐ray photoelectron value of 4.4 eV. This good agreement is not contributed to crystalline environment effects as proposed in earlier MO studies of N 3− where the best values obtained were 5.1, 5.8, and 6.3 eV, but to the quality of the nitrogen core basis set. The calculated valence density of states supports one of two competing interpretations that peak III observed in the X‐ray photoelectron spectrum arises from contaminations or other extrinsic states.

Publisher's Statement

Copyright © 1991 John Wiley & Sons, Inc. Publisher’s version of record: https://doi.org/10.1002/qua.560390204

Publication Title

International Journal of Quantum Chemistry

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