1. Molecular Dynamics of Oriented Attachment: TiO2 Nanoparticles
Kristen A. Fichthorn, Dept. of Chemical Engineering,
Penn State University, University Park, PA 16802
Experimentally, it has been observed that TiO2 nanoparticles aggregate along particular crystallographic directions in the oriented attachment mechanism. The ability to direct crystallization processes through oriented attachment could allow for the creation of new nanostructures with well-defined sizes and shapes. However, the mechanisms of oriented attachment are not well understood.
Our molecular dynamics simulations reveal that TiO2 nanoparticles exhibit oriented attachment in vacuum. Oriented attachment arises from the unscreened electrostatic interaction between under-coordinated Ti and O atoms along the edges between (001) and (101) facets and the edges between two (101) facets.
Future studies will probe the interaction
between TiO2 particles in water.