Vibrational spectra of (BaF2 )n (n=1-6) clusters

Document Type

Conference Proceeding

Publication Date

5-23-2016

Abstract

© 2016 Author(s). The vibrational properties of alkaline-earth metal fluoride clusters (BaF2)n (n=1-6) are investigated in the framework of density functional theory. The calculated Raman and Infrared (IR) spectra reveals shift in Raman and IR peak position towards lower frequency region with the increase in the cluster size. Further the calculated spectra have been compared with the experimental vibrational spectra of bulk BaF2 crystal. Even though the smaller size cluster lacks translational symmetry, the structural and vibrational characteristic of (BaF2)5-6 are nearer to bulk counterpart.

Publication Title

AIP Conference Proceedings

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