Recent experiments indicate wide variation of the quality of metal–nanotube contacts with the choice of metal. With Au, Pt and Pd as examples, we present DFT results for the interaction of a metal atom, monolayer, multilayer and cluster with a graphene surface, a representative of wide-diameter carbon nanotubes. We also study nanotubes placed on flat metal surfaces. We discover interesting effects including, strong variations of binding energy as a function of metal configuration, and cross-section-deformation of nanotubes placed on Pt and Pd surfaces driven by sp 2 →sp 3 transition of metal-adjacent C-atoms. The results provide an explanation for poorer Pt-contacts as compared to Pd.