MOLECULAR-DYNAMICS STUDY OF TIO2 MICROCLUSTERS

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