Electronic structure of high-nuclearity mixed-valence clusters
β Scribed by J.J. Borras-Almenar; J.M. Clemente; E. Coronado; R. Georges; B.S. Tsukerblat
- Book ID
- 113319405
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 207 KB
- Volume
- 140-144
- Category
- Article
- ISSN
- 0304-8853
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## Abstract We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for highβnuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibili
Possible trapped valence states in trimeric mixed-valence clusters are considered. The adiabatic potential in the space of a doubly-degenerate e vibration is calculated. Conditions under which minima with different electron distributions exist are determined. The coexistence of localized and delocal