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

Michèle Gupta; V. A. Gubanov; D. E. Ellis

doi:10.1016/0022-3697(77)90183-4

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

Physics and Astronomy

Research output: Contribution to journal › Article

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 language	English (US)
Pages (from-to)	499-507
Number of pages	9
Journal	Journal of Physics and Chemistry of Solids
Volume	38
Issue number	5
DOIs	https://doi.org/10.1016/0022-3697(77)90183-4
State	Published - 1977

ASJC Scopus subject areas

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

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Gupta, M., Gubanov, V. A., & Ellis, D. E. (1977). Chemical bonding and X-Ray emission spectra analysis for niobium carbide, nitride and oxide. Journal of Physics and Chemistry of Solids, 38(5), 499-507. https://doi.org/10.1016/0022-3697(77)90183-4

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

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.",

author = "Mich{\`e}le Gupta and Gubanov, {V. A.} and Ellis, {D. E.}",

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AU - Gupta, Michèle

AU - Gubanov, V. A.

AU - Ellis, D. E.

PY - 1977

Y1 - 1977

N2 - 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.

AB - 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.

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U2 - 10.1016/0022-3697(77)90183-4

DO - 10.1016/0022-3697(77)90183-4

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AN - SCOPUS:0017439075

VL - 38

SP - 499

EP - 507

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

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