Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
The structure and vibrational spectrum of boehmite have been in- vestigated at the quantum-mechanical level with the CRYSTAL code, using a Gaussian-type basis set and the B3LYP Hamiltonian. Three space groups are considered in this study: Cmcm, Cmc21, P21/c. Cmcm turns out to corre- spond to a trans...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
Springer-Verlag GmbH
2009
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/8835 |