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Density Functional Theory Study of Copper Clusters

✍ 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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πŸ“œ SIMILAR VOLUMES


Nonlocal density functional study of mix
✍ P. MΕ‚ynarski; M. Iglesias; M. Pereiro; D. Baldomir; L. Wojtczak πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 300 KB

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

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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