Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
The structure and the vibrational spectrum of akdalaite (5Al2O3·H2O, also known as tohdite) have been investigated at the periodic ab-initio quantum-mechanical level by using a high quality Gaussian type basis set and the hybrid B3LYP Hamiltonian with the CRYSTAL06 code. Three space groups proposed...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Conference Paper |
| Published: |
IOP
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/35354 |