The adhesion of various sizes of Pt cluster on metallic (5,5) carbon nanotubes with and without point defects was investigated using density functional theory. The calculations showed that the binding energies of Ptn (n = 1 to 6) clusters on the defect-free carbon nanotubes were more than 2.0eV. The binding energies were increased by more than three times for point-defect containing nanotubes. The marked increase in binding energy was explained by the partial density of states, deformation charge density and two population analysis methods. The stronger orbital hybridization between the Pt atom and the carbon atom led to greater charge transfers on defective carbon nanotubes than on defect-free carbon nanotubes, which allowed strong interaction between Pt clusters and carbon nanotubes. On the basis of density-functional theory calculations, carbon nanotubes with point defect could be used as catalyst supports for noble-metal nanoparticle adhesion.

Point-Defect Mediated Bonding of Pt Clusters on (5,5) Carbon Nanotubes. J.G.Wang, Y.A.Lv, X.N.Li, M.Dong: Journal of Physical Chemistry C, 2009, 113[3], 890-3