Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
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 latte...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Elsevier
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/17423 |
| _version_ | 1848749462668705792 |
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| author | Demichelis, Raffaella Civalleri, B. Noel, Y. Meyer, A. Dovesi, R. |
| author_facet | Demichelis, Raffaella Civalleri, B. Noel, Y. Meyer, A. Dovesi, R. |
| author_sort | Demichelis, Raffaella |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:21:19Z |
| format | Journal Article |
| id | curtin-20.500.11937-17423 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:21:19Z |
| publishDate | 2008 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-174232018-03-29T09:06:21Z Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code Demichelis, Raffaella Civalleri, B. Noel, Y. Meyer, A. Dovesi, R. 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. 2008 Journal Article http://hdl.handle.net/20.500.11937/17423 10.1016/j.cplett.2008.09.070 Elsevier restricted |
| spellingShingle | Demichelis, Raffaella Civalleri, B. Noel, Y. Meyer, A. Dovesi, R. Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code |
| title | Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code |
| title_full | Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code |
| title_fullStr | Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code |
| title_full_unstemmed | Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code |
| title_short | Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code |
| title_sort | structure and stability of aluminium trihydroxides bayerite and gibbsite: a quantum mechanical ab initio study with the crystal06 code |
| url | http://hdl.handle.net/20.500.11937/17423 |