Using spin-polarized density functional theory calculations, a study was made of the binding properties of small metal nanoclusters (Cu13 and Al13) onto carbon nanotubes (CNTs). On defect-free CNTs, the binding affinity with the Cu or Al cluster was very weak. When various defects such as vacancies, substitutional nickel defects, and nickel adatoms were introduced in CNTs to increase the binding strength, the binding energies of the metal nanoclusters increase substantially irrespective of types of defects. The effect of the Ni adatom was especially noticeable. These results suggested a method for improving the wettability of metal-CNT complex composites.

Enhanced Binding Strength between Metal Nanoclusters and Carbon Nanotubes with an Atomic Nickel Defect. D.Sung, N.Park, G.Kim, S.Hong: Nanotechnology, 2012, 23[20], 205204