Theoretical and experimental studies of the structures of 12-, 13-, and 14-atom bimetallic nickel/aluminum clusters

Abstract

The structures of NinAlp clusters of all compositions with n+p=12, 13, and 14 are studied both experimentally and theoretically. Experimental reactions of the clusters with N2 are used to determine the number of Ni atoms residing in the cluster surfaces. In agreement with the theoretical predictions, the N2 saturation levels are consistent with clusters having icosahedral and icosahedral-based structures. The various N2 adsorption channels seen in the experiment are explained in terms of the computed composition-dependent patterns of the configurational energies of the different structural forms.