Structural and electronic properties of small copper clusters: a first principles study
β Scribed by Carlo Massobrio; Alfredo Pasquarello; Roberto Car
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 424 KB
- Volume
- 238
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
The structural and electronic properties of neutral cube-like MgO clusters comprising of 8, 18, 32, 48 and 64 atoms have been studied using density functional theory. Geometry optimization of all these stoichiometric clusters was done with C2v symmetry. The binding energy and the nearest-neighbor se