A Density Functional Theory Investigation of Ni , Pd , and Pt Clusters (n=1-4) Adsorbed on Buckminsterfullerene.

In this study, we examine the adsorptions of Ni, Pd, and Pt clusters on C by using a computational approach. Our calculation results show that the base structure of C can host Ni /Pd /Pt (n=1-4) clusters with good adsorption stability and the complexes establish either two or no unpaired electrons. The binding energy of Pd and Pt clusters increases as the number of metal atoms increases, implying that the coverage of C with Pd or Pt preferentially establishes a large-size metal cluster. A single metal atom favorably occupies the C-C bridge site. For dimer clusters, the three metals of interest share a similar binding fashion, in which two metal atoms establish direct interactions with the C-C bridge sites. For trimer adsorptions, the formation of linear and triangular structures is observed. Both Pt and Ni preferably constitute isosceles triangles on C , whilst Pd favorably establishes a linear shape. Finally, for each of the Ni and Pd adsorption cases, we observed three stable binding configurations: rhombus, tetrahedron, and Y-form. Whereas Ni establishes a tetrahedral form, Pd attains the most stable form with the Y-shape geometry on C . Overall, we observe that the trend of Pd binding to C tends to go beyond the fashion of Ni and Pt. In terms of magnetic alignment, the Pd -C systems seem to be non-magnetic in most cases, unlike the Ni and Pt cases, the structures of which possess magnetic moments of 2 μB in their most stable forms.