Small copper clusters: Study of the local atomic and electronic structure by the XANES and DFT methods
β Scribed by V. L. Mazalova; G. E. Yalovega; A. V. Soldatov
- Book ID
- 110203081
- Publisher
- Pleiades Publishing
- Year
- 2009
- Tongue
- English
- Weight
- 211 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1027-4510
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π SIMILAR VOLUMES
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
A proper description of photocmiwon rcquues localized 33 holes. Thts resolves the reported disnepaocy bctaeen Hz~rtree-rock and Xa dcnsltics of states for metal cluslcrs. Cohesive cnergtes of Cu clusters (2-9 atoms) by LCAO Xn calculations arc reported. Allhough quantitshvcly diffcrcnt from Hartrec-