Metallofullerenes have attracted considerable interest since the discovery of C60. A promising area of research is metal-fullerene interactions and their application to advanced nano materials, with potential use in optical devices, as photoconductors, hydrogen storage [1] and medical sciences [2]. Moreover, the catalytic activity of transition metal complexes of fullerenes within both homogeneous and heterogeneous reactions has established [3]. Although, metallofullerenes of many transition metal (TM) atoms have been investigated, to our knowledge, the adsorptions of Cu, Mo, Y and Zr atoms on the exterior surface of C60 have not been reported, so far.In this study a computational study based on the density functional theory (DFT) method has been set up for investigation of the adsorption of transition metals, Cu, Mo, Y and Zr on the exterior surface of C60.
