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dc.contributor.authorDemichelis, Raffaella
dc.contributor.authorCivalleri, B.
dc.contributor.authorNoel, Y.
dc.contributor.authorMeyer, A.
dc.contributor.authorDovesi, R.
dc.date.accessioned2017-01-30T12:01:47Z
dc.date.available2017-01-30T12:01:47Z
dc.date.created2014-10-08T02:29:18Z
dc.date.issued2008
dc.identifier.citationDemichelis, R. and Civalleri, B. and Noel, Y. and Meyer, A. and Dovesi, R. 2008. Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code. Chemical Physics Letters. 465 (4-6): pp. 220-225.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/17423
dc.identifier.doi10.1016/j.cplett.2008.09.070
dc.description.abstract

The structure and energetics of bayerite and gibbsite have been investigated at the periodic ab-initioquantum-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 gibbsitethe latter are stronger than in bayerite: 23.15 and 17.59 kJ/mol, respectively. The formation Gibbs freeenergy has been calculated, including entropic and enthalpic contributions: at 298 K gibbsite is more stable than bayerite by 7.74 kJ/mol.

dc.publisherElsevier
dc.titleStructure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
dc.typeJournal Article
dcterms.source.volume465
dcterms.source.number4-6
dcterms.source.startPage220
dcterms.source.endPage225
dcterms.source.issn00092614
dcterms.source.titleChemical Physics Letters
curtin.accessStatusFulltext not available


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