Theoretical study of isomerism, structure, and stability of dimers of C-doped aluminide clusters (C@Al12)2and (C@Al12)(L@Al12) (L = Si, Ge)
β Scribed by O. P. Charkin; N. M. Klimenko; D. O. Charkin; A. M. Mebel
- Book ID
- 110180291
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2006
- Tongue
- English
- Weight
- 313 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0036-0236
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## Abstract Inspired by the concept of superatom via substitutionally doping an Al~13~ magic cluster, we investigated the H~2~ molecule dissociation on the doped icosahedral Al~12~X (X = B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The computed reaction energies and
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