All-electron calculations were performed for Ni , Ni , and Ni clusters 2 3 4 and their respective anions and cations using density functional theory techniques as implemented in the DGauss code. Both local and generalized gradient-corrected functionals were employed. Three different multiplicities w
β¦ LIBER β¦
A DFT-Based Study of the Low-Energy Electronic Structures and Properties of Small Gold Clusters
β Scribed by Prashant K. Jain
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 112 KB
- Volume
- 16
- Category
- Article
- ISSN
- 1040-0400
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## Abstract The lowestβenergy structures and electronic properties of the BLi__~n~__ (__n__ = 1β7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the augβccβpVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath