Growth of sub-nanometric palladium clusters on boron nitride nanotubes: a DFT study

Abstract

A QM/MM investigation is reported dealing with the nucleation and growth of small palladium clusters, up to Pd₈, on the outer surface of a suitable model of boron nitride nanotubes (BNNTs). It is shown that BNNTs could have a template effect on the cluster growth, which is due to the interplay between Pd–N and Pd–Pd interactions as well as due to the matching of the B₃N₃ ring and the Pd(111) face arrangement. The values for the cluster adsorption energies reveal a relatively strong physisorption, which suggests that under particular conditions the BNNTs could be used as supports for the preparation of shape-controlled metal clusters.