Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
| dc.contributor.author | Demichelis, Raffaella | |
| dc.contributor.author | Civalleri, B. | |
| dc.contributor.author | Noel, Y. | |
| dc.contributor.author | Meyer, A. | |
| dc.contributor.author | Dovesi, R. | |
| dc.date.accessioned | 2017-01-30T12:01:47Z | |
| dc.date.available | 2017-01-30T12:01:47Z | |
| dc.date.created | 2014-10-08T02:29:18Z | |
| dc.date.issued | 2008 | |
| dc.identifier.citation | Demichelis, 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.uri | http://hdl.handle.net/20.500.11937/17423 | |
| dc.identifier.doi | 10.1016/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.publisher | Elsevier | |
| dc.title | Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code | |
| dc.type | Journal Article | |
| dcterms.source.volume | 465 | |
| dcterms.source.number | 4-6 | |
| dcterms.source.startPage | 220 | |
| dcterms.source.endPage | 225 | |
| dcterms.source.issn | 00092614 | |
| dcterms.source.title | Chemical Physics Letters | |
| curtin.accessStatus | Fulltext not available |