Structure and Stability of Ni Clusters: A Tight-Binding Molecular-Dynamics Study

The tight-binding molecular-dynamics scheme incorporating d -electrons is used to obtain a first systematic set of results for Ni n clusters in the range 10 < n ⩽ 55 by full geometry optimization. The relative stability of f.c.c. structures is compared with the two kinds of icosahedral structures, open and full. Our results show the f.c.c. structure to be more stable than the former, but less stable than the latter in this range. The general trends for Ni n clusters of this size are well described by our results. The method appears to provide a promising semi-empirical method for studying interactions in both covalent and metallic systems.