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

摘要

The structures of Ni_nAl_p clusters of all composition with n + p = 12, 13, and 14 are studied both experimentally and theoretically. Experimental reactions of the clusters with N_2 are used to determine the number of I atoms residing in the cluster surfaces In agreement with the theoretical predictions, the N_2 saturation levels are consistent with clusters having icosahedral and icosahedral-based structures. The various N_2 adsorption channels seen in the experiment are explained in terms of the computed composition-dependent patterns of the configrurational energies of the different structural forms.