AunPdm nanoclusters supported on bundles of nanotubes and graphite surface: A comprehensive molecular dynamics study

摘要

In this work, Au-Pd nanoclusters supported on graphite and carbon, boron nitride, and silicon carbide nanotubes were studied by molecular dynamics simulation. The effects of nanocluster size, and composition, diameter and chirality of the nanotube, and type of the support on the supported Pd-Au nanoclusters were investigated. The studied structural properties include radial distribution functions of pair potentials, distribution of Au and Pd atoms on the nanocluster surface, heating and cooling curves, deformation parameter, diffusion coefficient of the nanocluster, and deformation energy. In an energetic viewpoint, the (support type > cluster size > cluster composition > nanotube diameter > nanotube chirality) trend is observed for the studied effects. Also, the (BNNT > SiCNT > CNT > graphite) trend is obtained for the strength of support-nanocluster interaction energies which can play an important role for the most of physical and chemical properties of supported Au-Pd bimetallic nanoclusters. (C) 2016 Elsevier B.V. All rights reserved.