Molecular dynamics study of TiO2 microclusters

Abstract

Molecular dynamics simulations have been performed on 1245 atom microclusters of rutile TiO₂ between 1000 and 3000 K at zero pressure. Details of thermodynamic, structural and the transport properties are presented. It is shown that both the structural and the transport properties of the microclusters are influenced strongly by the presence of the surface. The rutile phase is stable up to the melting point of approximately 2150 K. For all temperatures below the melting point, atoms at or close to the surface exhibit markedly higher diffusion than those in the core of the microcluster. There is also evidence of (100), (110) and (101) microfaceting.