L. S. Martins

DKH-DFT calculations of the structures, energies, and electrical and magnetic properties of Fe n (2 ≤ n ≤ 13) clusters

At the DKH2-B1B95/DZP+1 d -DKH level of theory, the following quantities were calculated: bond lengths, binding energies, equilibrium dissociation energies, HOMO-LUMO energy gaps, vertical ionization potentials, second-order differences in total energies, and spin magnetic moments of small iron clusters. The find...