Molecular dynamics study of the high temperature fusion of TiO2 nanoclusters

Abstract

Molecular dynamics simulations of the fusion of 1245 atom nanoclusters of rutile TiO₂ at high temperature and zero pressure have been performed. Details of the collision and fusion processes, described in terms of the structure of the nanoclusters and transport properties of the constituent ions, are presented. It is shown that the fusion of TiO₂ nanoclusters is a long-timescale phenomenon facilitated by surface ion diffusion.