A theoretical study on Ta(n)+ cluster cations: structural assignments, stability, and electronic properties.

The Journal of chemical physics

PubMedID: 22401444

Du J, Sun X, Jiang G. A theoretical study on Ta(n)+ cluster cations: structural assignments, stability, and electronic properties. J Chem Phys. 2012;136(9):094311.
The low-lying structures of tantalum cluster cations up to n = 16 are investigated using hybrid HF/density functional theory (DFT) functionals (B3P86) in conjunction with relativistic effective core potential and corresponding basis set. The vibrational spectra of tantalum cluster cations are simulated with one empirical scaling factor of 0.943, and compared to the experimental ones [P. Gruene, A. Fielicke, G. Meijer, J. Chem. Phys. 127, 234307 (2007)]. By assigning the vibrational peaks of experimental spectra, the favored geometries actually existing in the molecular beam are obtained for several studied clusters. Based on the favored geometries, the relative stabilities, spin magnetic moments, and electronic dipole moments are determined. Furthermore, spin-related indices (?(s) (±)) are computed and found to be good linear correlation with vertical lower-upper energy gap.