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
A density functional study of small alkali halide systems
β Scribed by Modisette, J.; Lou, L.; Nordlander, P.
- Book ID
- 117997116
- Publisher
- American Institute of Physics
- Year
- 1994
- Tongue
- English
- Weight
- 684 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.468082
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π SIMILAR VOLUMES
Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate bet
## Β¨D edicated to Professor Helmut Knozinger on the occasion of his 65th birthday. ## Γbstract The binding energies and adsorption induced vibrational frequency shifts of N molecules adsorbed on alkali-exchanged 2 zeolites were calculated using a density functional method. Both on bare cations