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) |
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Pages (from-to) | 499-507 |
Number of pages | 9 |
Journal | Journal of Physics and Chemistry of Solids |
Volume | 38 |
Issue number | 5 |
DOIs | |
State | Published - 1977 |
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics