Theoretical study of the activation barriers of elementary reactions of hydrogenation of aluminide clusters X@Al12and X@Al12−with dopants X = Al, Si, and Ge
✍ Scribed by V. K. Kochnev; O. P. Charkin; N. M. Klimenko
- Book ID
- 110182324
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2009
- Tongue
- English
- Weight
- 717 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0036-0236
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The interaction of O(2) with the doped icosahedral X@Al(12) (X = Al(-), P(+), C, Si) clusters with 40 valence electrons were investigated using density functional theory methods. A different behavior exhibited between Al(13)(-) and X@Al(12) (X = P(+), C, Si) when they interact with O(2). The dissoci
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