Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A QuantumMechanical ab Initio Study with the CRYSTAL06 Code
The crystal structures and relative energies of doyleite and nordstrandite, two of the four aluminum trihydroxide polymorphs, were investigated at the periodic ab initio quantum-mechanical level with the CRYSTAL06 computer program, by using an all-electron Gaussian-type basis set and the hybrid B3LY...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2009
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| Online Access: | http://pubs.acs.org http://hdl.handle.net/20.500.11937/39752 |