Chemical bonding and X-Ray emission spectra analysis for niobium carbide, nitride and oxide

Michèle Gupta*, V. A. Gubanov, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

A molecular orbital description of (NbX6)n- clusters with X = C, N and O has been obtained in the Hartree-Fock-Slater model. Effects of spin polarization and self-consistent iterations on energy levels and charge distribution are explored; comparison is made to band structure results. The calculated X-ray emission spectra are in reasonably good agreement with experiment.

Original languageEnglish (US)
Pages (from-to)499-507
Number of pages9
JournalJournal of Physics and Chemistry of Solids
Volume38
Issue number5
DOIs
StatePublished - 1977

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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