The Electronic Structure of Rutile, Wustite, and Hematite from Molecular Orbital Calculations

J. A. Tossell, D. J. Vaughan, K. H. Johnson

Research output: Contribution to journalArticlepeer-review

Abstract

Molecular orbital (MO) calculations are presented for metal-oxygen polyhedral clusters containing Ti4+, Fe2+, and Fe3+ in octahedral coordination with oxygen. These polyhedra are used as models for the minerals rutile, wustite, and hematite. The calculations are used to elucidate the nature of the electronic structure of these minerals and to assign and interpret their X-ray and UV photoelectron, X-ray emission and absorption, and optical absorption and reflectance spectra. In all cases agreement with experiment is good. Comparisons are made between the Fe2+ and Fe3+ octahedral clusters using the calculations and X-ray emission and optical spectral data. Variations in the energies and intensities of peaks in the Fe, FeL and OKα X-ray emission spectra are adequately explained by the calculations. Spectral methods for determining the energies of the different MO's are suggested, and necessary conditions for the spectral assessment of mineral stability are discussed.
Original languageEnglish
Pages (from-to)319-334
Number of pages16
JournalAmerican Mineralogist
Volume59
Issue number3-4
Publication statusPublished - 1 Apr 1974

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