Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum

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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...

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Bibliographic Details
Main Authors:	Noel, Y., Demichelis, Raffaella, Pascale, F., Ugliengo, P., Orlando, R., Dovesi, R.
Format:	Journal Article
Published:	Springer-Verlag GmbH 2009
Subjects:	boehmite · structure · vibrational spectrum · quantum-mechanic
Online Access:	http://hdl.handle.net/20.500.11937/8835

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