Abstract
AbstractThe normal vibrational modes of Ca3NbGa3Si2O14 (CNGS) crystals were predicted according to the space group theory, and the lattice vibrational modes and structure were investigated using the Raman spectroscopy technique and ab initio molecular orbital calculation method. The calculations were made for Ca3NbGa2SiO12 and Ca3NbGaSi2O12 clusters, which models the clusters in CNGS crystals. A good agreement was achieved between the vibrational frequencies predicted by the theory and those observed in experiments. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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