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 |
| Published: |
Elsevier
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/17423 |