Self consistent tight binding molecular dynamics study of Ti02 nanoclusters in water.
Journal Article
·
· J. Electroanal. Chem.
Self-consistent tight binding molecular dynamics studies of TiO{sub 2}2 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.
- Research Organization:
- Argonne National Laboratory (ANL)
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 929224
- Report Number(s):
- ANL/XSD/JA-56816
- Journal Information:
- J. Electroanal. Chem., Journal Name: J. Electroanal. Chem. Journal Issue: 1-2 ; Sep. 1, 2007 Vol. 607; ISSN 0368-1874; ISSN JEACAX
- Country of Publication:
- United States
- Language:
- ENGLISH
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