Molecular Dynamics Simulation of the Diffusion of Au and Pt Nanoclusters on Carbon Nanotubes

Abstract

The diffusive nature of Au and the Pt clusters supported on various carbon nanotubes (CNTs) is studied through molecular dynamics simulation. We found out that the cluster-CNT interface is essential and the matching between the diffusion pathways on the CNT and the linear atomic arrangements of the bottom layer of the clusters controls the diffusion behavior of the clusters. The atomic arrangement of the cluster bottom layer is independent of the kind of CNTs. The direction and the gap of the diffusion pathways on the CNTs were however quite dependent on the chirality and radius of the CNTs. Based on careful investigations, we propose a strategy for minimizing the aggregation of CNT-supported nanoclusters that worsen the catalytic properties.