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Inne
Hydrogenation of aluminium hexamer: ab initio molecular orbital theory and density functional theory study.
Autorzy
Rok wydania
2008
Czasopismo
Numer woluminu
466
Strony
116-121
DOI
10.1016/j.cplett.2008.10.033
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The detailed mechanism of the reaction of aluminium hexamer with H2 molecule to form a dihydride has been studied using ab initio molecular orbital theory and density functional theory. For the bare Al6 cluster, the singlet state distorted octahedron (D3d) is found to be the ground-state structure. The hydrogenation reaction of the singlet state Al6 cluster is described by the lack of activation barrier for H2 cleavage, consistent with experiment. The most stable product isomer involves two H bridges on the Al–Al edges of the same Al–Al–Al face of the Al6 octahedron and its formation is exothermic by about 30 kcal/mol.
Adres publiczny
https://doi.org/10.1016/j.cplett.2008.10.033
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