Nickel cluster structure determined from the adsorption of molecular nitrogen: Ni49-Ni71

Abstract

The geometrical structures of nickel clusters in the size range from 49 to 71 atoms are studied by the chemical probe method. Saturation coverages of molecular nitrogen are determined for each cluster and from this data specific structures are proposed (except for Ni66 and Ni67). The results indicate that icosahedral packing is the dominant structural configuration throughout this size range, in agreement with earlier results based on water and ammonia adsorption. In addition, it seems that for clusters larger than Ni54 the excessive strain in the surface of the 55-atom regular icosahedron often leads to rear-rangements of the surface atoms to relieve that strain. Ni55, in particular, is found to have two isomers, the regular icosahedron and a structure in which a single apex atom is displaced to the center of an opposite face. Ni71 occurs as a 55-atom regular icosahedron with a 16-atom cap. The results suggest that the atoms in the cap adopt an ABA configuration relative to the underlying icosahedron rather than an icosahedral arrangement. For some clusters the saturation with nitrogen causes a small degree of surface reconstruction that leads to the adsorption of additional nitrogen molecules.