Relativistic effects on the properties of small neutral Pd species n s n . y 1, 2, 4 and Pd have been examined for the first time at the all-electron level by 2 performing scalar-relativistic and nonrelativistic density functional calculations using a gradient-corrected density functional. Relativis
Pyridine adsorption on small Ni n -cluster ( n = 2,3,4): A study of geometry and electronic structure
β Scribed by Ghatee, Mohammad Hadi; Pakdel, Leila
- Book ID
- 120317985
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 435 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0020-7608
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π 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