Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water

Serkan Erdin, You Lin, J.W. Halley, Peter Zapol, Paul Redfern, Larry Curtiss
2007 Journal of Electroanalytical Chemistry  
Self-consistent tight binding molecular dynamics studies of TiO 2 anatase and rutile nanoclusters in dissociable water are reported. It is found that the structure of particle expands as a result of interaction between the particle's surface and water. Water molecules dissociate at the nanoparticle surface during the simulation.
doi:10.1016/j.jelechem.2007.03.016 fatcat:gjqvz4hcp5e4zjbhncrds4m4de