Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water
نویسندگان
چکیده
Self-consistent tight binding molecular dynamics studies of TiO2 anatase and rutile nanoclusters in dissociable water are reported. It is found that the structure of the particle expands as a result of interaction between the particle’s surface and water. Water molecules dissociate at the nanoparticle surface during simulation. ! 2007 Elsevier B.V. All rights reserved.
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