Abstract
The structure of nickel-palladium (Ni-Pd) alloy clusters of the form NixPdy, where x + y = 7, 13, 55, and 147, and y = x-1, was determined using density functional theory (DFT). For the 7- and 13-atom clusters the lowest energy structures are those that maximize the number of Ni-Pd interactions and they behave as quantum dots. For the 55- and 147-atom clusters, the segregated structure is the most stable isomer and they exhibit metallic character.
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