Electronic Structures and Electrical and Magnetic Properties of Con (2 ≤ n ≤ 13) Clusters

Abstract

Using the Douglas-Kroll-Hess level of theory, we calculated bond lengths, binding energies, vertical ionization potentials, HOMO-LUMO energy gaps, second-order differences of total energies, dissociation energies, and spin magnetic moments of small cobalt clusters with the B1B95 functional and the DZP+1d-DKH all-electron basis set. There is good agreement between our results and the experimental data found in the literature. The spin magnetic moments computed in this study are among the most accurate theoretical values published to date. These findings lend credibility to our predicted ground state geometric structures since they do not always coincide with previously found structures. Co₃ and Co₆ are the most stable clusters, while Co₁₁ is the most reactive. To help elucidate the electronic structures of cobalt clusters, we computed the static mean dipole polarizabilities and polarizability anisotropies for the first time in the literature.