Theoretical DFT study of the structure and chemical activity of small indium(III) oxide clusters
β Scribed by Nurbosyn U. Zhanpeisov; Hiroaki Nakatani; Hiroshi Fukumura
- Book ID
- 106517982
- Publisher
- Springer Netherlands
- Year
- 2011
- Tongue
- English
- Weight
- 397 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0922-6168
No coin nor oath required. For personal study only.
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
The electronic structure and geometry of polymethylaluminoxane (MAO) [ 1Al(CH 3 )O1 ] n with different size (n = 4 -12) have been studied using quantum-chemical DFT (density functional theory) calculations. It has been found: 1) Starting from n = 6, the three-dimensional oxo-bridged (cage) structure