Abstract
ABSTRACTThe structural, electronic and magnetic properties of small gallium clusters doped with Cobalt have been studied using spin-polarised density functional theory. The binding energy per atom, second-order differences of total energies and fragmentation energies of equilibrium geometries of the host Gan+1 and doped GanCo (n = 1–12) clusters are computed. Doped clusters are found to be more stable than pure Ga clusters; Ga3Co, Ga5Co and Ga8Co clusters are exceptionally stable. Doping with Co changes the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO–LUMO) gap, and also affects the magnetic moments of clusters.
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