Raman and Infrared spectra of (BaF2)n (n=1-6) clusters

TL;DR

This study uses density functional theory to analyze the vibrational spectra of BaF2 clusters, revealing size-dependent spectral shifts and similarities to bulk properties in larger clusters.

Contribution

It provides the first detailed computational analysis of vibrational spectra for (BaF2)n clusters up to n=6, comparing them with bulk BaF2.

Findings

Raman and IR peaks shift to lower frequencies with increasing cluster size.

(BaF2)5-6 clusters exhibit vibrational characteristics similar to bulk BaF2.

Spectral analysis shows size-dependent vibrational behavior.

Abstract

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.