Density functional study of the ionization potentials and electron affinities of small Nin clusters with n=2–6 and 8
✍ Scribed by M.C. Michelini; R. Pis Diez; A.H. Jubert
- Book ID
- 116374206
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 308 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0927-0256
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📜 SIMILAR VOLUMES
Electronic structure, geometries, and magnetic moments of small Ni n (n = 2-6, 8, 13) clusters have been studied using a linear combination of atomic orbital-molecular orbital approach within the density functional formalism. The clusters are found to exhibit an abundance of electronic states corres
All-electron calculations were performed for Ni , Ni , and Ni clusters 2 3 4 and their respective anions and cations using density functional theory techniques as implemented in the DGauss code. Both local and generalized gradient-corrected functionals were employed. Three different multiplicities w