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.
Bibliographical noteFunding Information:
Work at Minnesota was supported in part by the US Department of Energy Materials Sciences Division under Grant DE-FG02-91-ER45455 and by the Supercomputing Institute of the University of Minnesota. Work by S. Erdin was supported by the US Department of Energy (DE-FG02-03ER46097), The Research Cooperation and NIU’s Institute for Nanoscience, Engineering, and Technology under a grant from the US Department of Education. Work by S. Erdin, L. Curtiss, P. Redfern and P. Zapol at Argonne National Laboratory was supported by the US Department of Energy Office of Basic Energy Sciences under contract DE-AC-02-06CH11357.