| This thesis is aimed at investigating structural, electronic and magnetic properties of metallic/bimetallic nanoclusters. First, a simple empirical embedded-atom potential (EAM) that includes a long range force is developed for FCC metals and alloys. The proposed potential for pure metals does not require modification of the initial function form when being applied to alloy systems. The potential parameters are determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energies of the pure metals, and the heats of solution of the binary alloys via an optimization technique. Parameters for Ag, Al, Au, Cu, Ni, Pd and Pt have been obtained and used to calculate the bulk modulus, divacancy formation energy, crystal stability, stacking fault energy, vacancy migration energy, and melting point for each pure metal and the heats of formation and lattice constants for binary alloys. The predicted values are in good agreement with experimental results. Structural stabilities and energetics for Cu and Au clusters with up to 56 atoms were also studied using a hierarchical search method. The method employed an effective Monte Carlo (MC) simulated annealing method, utilizing our EAM potential, to identify low-lying structures. In general agreement with previous empirical studies, the lowest-energy copper structures adapt a single icosahedral structural motif. However, contrary to studies that describe gold as less symmetric, this work demonstrates that gold clusters adapt both an icosahedral and icositetrahedral structural motifs with many clusters having symmetric geometries. The structures of the lowest-energy isomers were later optimized using Density Functional Theory (DFT) simulations, and compared to those of available clusters from previous studies. Their lowest-energy structures are mostly found in our pool of isomers, identified by the present method. Our results are in agreement with or lower in energy than existing ab initio results. For larger copper clusters, we identified the trend that the lowest-energy structures by DFT calculations can be obtained from the initial configuration of the lowest-energy structure predicted by EAM calculations. Finally, structural, electronic and magnetic properties of 22, 35, and 55-atom of pure and bimetallic Cu-Au nanoclusters were investigated. Among these clusters pure metallic, bimetallic core-shell, and three-shell onion-like structures were found to exhibit desirable ferromagnetic and electronic properties. |
