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 › peer-review

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

Access to Document

10.1016/0022-3697(77)90183-4

Cite this

@article{df98246706cd4d77bdf3de2f5ff16bfb,

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.}",

note = "Funding Information: SResearch supported in part by AFOSR (Grant No. 76-2948)b, y NSF (Grant No. 74-18634), and through the Northwestern University Materials Research Center.",

year = "1977",

doi = "10.1016/0022-3697(77)90183-4",

language = "English (US)",

volume = "38",

pages = "499--507",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier Limited",

number = "5",

}

TY - JOUR

T1 - Chemical bonding and X-Ray emission spectra analysis for niobium carbide, nitride and oxide

AU - Gupta, Michèle

AU - Gubanov, V. A.

AU - Ellis, D. E.

N1 - Funding Information: SResearch supported in part by AFOSR (Grant No. 76-2948)b, y NSF (Grant No. 74-18634), and through the Northwestern University Materials Research Center.

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.

UR - http://www.scopus.com/inward/record.url?scp=0017439075&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0017439075&partnerID=8YFLogxK

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

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

M3 - Article

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

SN - 0022-3697

IS - 5

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this