Vibrational and electronic properties of Al$_{12}$M (M=Cu, Zn) clusters: DFT calculations

Abstract

In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with three different functionals: PBE, PBE0, and TPSSh. Additionally, the doped clusters exhibit lower ionization energy and electron affinity compared to the neutral Al$_{13}$ cluster. The density of states show a higher degree of hybridization in Al$_{12}$Cu compared to Al$_{12}$Zn.