An all-electron density functional theory study of the structure and properties of the neutral and singly charged M_(12) and M_(13) clusters: M Sc-Zn

摘要

The electronic and geometrical structures of the M_(12) and M _(13) clusters where M Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V_(13), Mn_(12), Co _(12), Ni_(13), Cu_(13), Zn_(12), and Zn _(13) are found to be different from the geometries of the corresponding neutral parents. The computed ionization energies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M_(13) and M_(13) ~+ clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μB. Exceptions are found only for Sc_(12) ~-, Ti_(12) ~+, Mn_(12) ~-, Mn_(12) ~+, Fe_(12) ~-, Fe _(13) ~+, and Co_(12) ~+.