The defect structure in CoO is examined in an embedded-molecular-cluster model. The point-defect model with isolated vacancies on either metal or oxygen sites is evaluated and compared with more complex defect structures. We calculate the electronic structure of 4:1 interstitial defects and some of their aggregates in CoO. The binding energy is determined to reveal the most stable defect structure, which is the 4:1 tetrahedral complex in this case. Mulliken population analysis and volume integration confirm the formation of a Co³⁺ cation at the tetrahedral site.
No takes yet. Share an insight, caveat, or question.
Khowash et al. (1987) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: