Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure.

A comprehensive investigation on the equilibrium geometry, relative stability, vibrational spectra, and magnetic and electronic properties of neutral tantalum clusters (Ta , = 2-17) was performed using density functional theory (DFT). We perform a study of the size dependence and correlations among those descriptors of parameters, and showed these could provide a novel way to confirm and predict experimental results. Some new isomer configurations that have never been reported before for tantalum clusters were found.