Journal of Chemical Physics, Vol.117, No.1, 95-99, 2002
Locating the Al atom in Ni14Al-Ni19Al clusters
Reactions of N-2 with NinAl clusters, n=14-19, are used to determine the location of the Al atom within the cluster framework. N-2 saturation levels are consistent with cluster structures in which one surface atom of the corresponding Nin+1 cluster is replaced with an Al atom. For n=14 and 17-19 it is possible to precisely locate the Al atom within the surface. In general, its placement maximizes the number of Ni-Al bonds for a surface Al atom.