Realistic adsorption geometries and binding affinities of metal nanoparticles onto the surface of carbon nanotubes

Abstract

Adsorption geometries and binding affinities of metal nanoparticles onto carbon nanotubes (CNTs) are investigated through density-functional-theory calculations. Clusters of 13 metal atoms are used as models for metal nanoparticles. Palladium, platinum, and titanium particles strongly chemisorb to the CNT surface. Unlike the cases of atomic adsorptions the aluminum particle has the weakest binding affinity with the CNT. Aluminum or gold nanoparticles accumulated on the CNT develop the triangular bonding network of the metal surfaces in which the metal-carbon bond is not favored. This suggests that the CNT-Al interface is likely to have many voids and thus susceptible to oxidation damages.