Point Defects in Crystals: A Quantum Chemical Methodology and its Application

  1. Robert N. Schock
  1. Alfred B. Anderson

Published Online: 18 MAR 2013

DOI: 10.1029/GM031p0018

Point Defects in Minerals

Point Defects in Minerals

How to Cite

Anderson, A. B. (2013) Point Defects in Crystals: A Quantum Chemical Methodology and its Application, in Point Defects in Minerals (ed R. N. Schock), American Geophysical Union, Washington, D. C.. doi: 10.1029/GM031p0018

Author Information

  1. Chemistry Department, Case Western Reserve University, Cleveland, Ohio 44106

Publication History

  1. Published Online: 18 MAR 2013
  2. Published Print: 1 JAN 1985

ISBN Information

Print ISBN: 9780875900568

Online ISBN: 9781118664070

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Keywords:

  • Mineralogical chemistry—Congresses;
  • Crystals—Defects—Congresses

Summary

Theoretical methods for studying minerals and defects are briefly surveyed. The author's atom superposition and electron delocalization molecular orbital (ASED-MO) theory is introduced. using this theory and cluster models, the author has recently calculated and discussed structural and electronic properties for wustite, hematite, magnetite, molybdite, bismite, bunsenite and α-quartz. The valence features of optical and photoemission spectra predicted by these calculations are in good agreement with experiment. This work is discussed. The conducting bronze behavior of oxygen deficient molybdite is explained. Finally, a new model is introduced for determining structures of clusters of defects in wustite, Fe1−xO.