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Article Dans Une Revue Chemical Physics Letters Année : 2008

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code

Résumé

The structure and energetics of bayerite and gibbsite have been investigated at the periodic ab-initio quantum-mechanical level by using a Gaussian type basis set and the B3LYP Hamiltonian. Both systems have layered structure, with intra-layer and inter-layer hydrogen bonds (HBs). In gibbsite the latter are stronger than in bayerite: 23.15 and 17.59 kJ/mol, respectively. The formation Gibbs free energy has been calculated, including entropic and enthalpic contributions: at 298 K gibbsite is more sta- ble than bayerite by 7.74 kJ/mol.

Dates et versions

hal-00692397 , version 1 (30-04-2012)

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Raffaella Demichelis, Bartolomeo Civalleri, Yves Noel, Alessio Mayer, Roberto Dovesi. Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code. Chemical Physics Letters, 2008, 465 (4-6), pp.220-225. ⟨10.1016/j.cplett.2008.09.070⟩. ⟨hal-00692397⟩
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