Molecular dynamics simulation of TiO2 nanoparticles using DFTB+ code
Presented by Mr. Mulatedzi GANDAMIPFA on 8 Jul 2014 from 11:50 to 12:10
Type: Oral Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Titanium nanoparticles, which are anticipated to a wide range of batteries industries, have been shown to exhibit enhanced properties compared to their bulk counterparts. This enhancement has mostly been attributed to their large surface area-to-volume ratio and has attracted enormous research interest in recent years. In this work, molecular dynamics simulations have been performed on anatase TiO<sub>2</sub> nanoparticles at different temperatures using DFTB+ code. Thermodynamic and structural properties such as total system energies and radial distribution functions are reported for the different nanoparticle sizes. At high temperatures, the structures are seen to transform from a highly crystalline to liquid form. Studies conducted on the change of final structure (after simulation) with respect to the initial structure (before simulation) revealed that after simulation, structural disordering (i.e., change in atom position) is more visible at the surface layer compared to the bulk of the final structure.
Phuti Ngoepe Phuti.Ngoepe@ul.ac.za University of Limpopo