Some Factors Governing Ag+ and Cu+ Low Coordination in Chalcogenide Environments
✍ Scribed by Etienne Gaudin; Florent Boucher; Michel Evain
- Book ID
- 102611175
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 475 KB
- Volume
- 160
- Category
- Article
- ISSN
- 0022-4596
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✦ Synopsis
The factors in6uencing the low coordination of Cu ؉ and Ag ؉ d 10 cations in chalcogenides are analyzed by means of FLAPW band structure calculations. The study shows that the metal s/d orbital mixing is the predominant factor, in agreement with most previous research reports. It also quantitatively shows that the d 10 cation polarization is reduced when the chalcogen electronegativity decreases, thus the coordination increases when going from the oxides to the tellurides. The calculation results make clear the fact that the d 10 element low coordination can be raised for a given chalcogen by enhancing the polarization in6uence of the chalcogen through a charge transfer from an alkali metal. Finally, the shift in behavior from Cu ؉ to Ag ؉ is shown to be related to their di4erent polarizabilities.