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

ABSTRACT: A comprehensive investigation on the equilibrium geometry, relative stability, vibrational spectra, and magnetic and electronic properties of neutral tantalum clusters (Ta _n , n = 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. The growth behaviors revealed that a compact geometrical growth route is preferred and develops a body-centered-cubic (BCC) structure with the cluster size increasing. The perfectly fitted functional curve, strong linear evolution, and obvious odd-

SUBMITTER: Li X 

PROVIDER: S-EPMC9059546 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature