DFT normal modes of vibration of the Au$_{20}$ cluster

Abstract

The vibrational spectrum of the tetrahedral Au$_{20}$ cluster was calculated using density functional theory (DFT) with two different approximations: the hybrid-B3LYP and GGA-BP86. The normal modes of vibration obtained were classified according to the irreducible representations of the T$_d$ group. The calculated vibrational frequencies were tabulated to be compared with experimental data when they became available.