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
Density Functional Calculations of Small Anionic Clusters of Group III Nitrides.
β Scribed by Aurora Costales; Ravindra Pandey
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 49 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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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
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