Abstract
| - Geometric and electronic properties of planar configurations of Cu−Ni clusters containing up to five atomsare studied using density functional theory with effective core potentials, focusing on the differences betweenmono and bimetallic clusters. Reactivity is examined by testing hydrogen adsorption on bridge and on-topsites. It is found that geometric effects have strong effect on reactivity; however, the significant differencesbetween the Cu and Ni atomic electronic structures are strong factors on the nucleation, stability, and adsorptionproperties.
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