Electronic structure of ligand-passivated metal nanoclusters

The geometric, electronic, and magnetic properties of neutral and ionic ligand-passivated metal nanoclusters have been studied. The adsorption of a number of organic molecules and metal oxides on Pt, Co, Pd, and nanoalloys is investigated by means of density functional theory calculations. Various interaction patterns between the ligands and the metal clusters are constructed and screened with extensive structure searches for the low-lying isomers of the ligand-protected complexes. The optimal adsorption sites are identified and the corresponding electronic and magnetic states are analyzed.