Density Functional Theory Study of Copper Clusters
β Scribed by Balbuena, Perla B.; Derosa, Pedro A.; Seminario, Jorge M.
- Book ID
- 120585993
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 214 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
Fully self-consistent spin-polarized nonlocal (GGA) Density Functional calculations of small mixed copper-Cobalt systems are performed with confined to their linear structure geometry optimizations.The core electrons of both atoms have been described by a model potential. An important 3p-3d correlat
Density functional theory (DFT) methods, including nonlocal density gradient terms in the exchange and correlation energy functionals, were applied to various types of molecular clusters: H-bonded, ionic, electrostatic, and London. Reliable results on the structure and stabilization energy were obta