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