Density Functional Study of Structural and Electronic Properties of Small Bimetallic Silver−Nickel Clusters
✍ Scribed by Harb, M.; Rabilloud, F.; Simon, D.
- Book ID
- 120375854
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 368 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra
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