Theoretical study of the geometries and decomposition energies of CO2 on Al12X: Doping effect of Al12X
β Scribed by Zhao, Jian-Ying; Zhao, Feng-Qi; Xu, Si-Yu; Ju, Xue-Hai
- Book ID
- 121389246
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 920 KB
- Volume
- 48
- Category
- Article
- ISSN
- 1093-3263
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π SIMILAR VOLUMES
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
## 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