DFT calculations on titanium dioxide and titanate clusters

by Martin, Jason Lee; Pulay, Peter

Titanium dioxide treated with hot, concd. sodium hydroxide soln. spontaneously forms titanate sheets that roll up in nanotubes. The ultimate goal of this study is to understand the at. structure and the formation mechanism of these nanotubes. Optimized energies and geometries of titanate clusters derived from anatase, lepidocrocite and rutile are calcd. using d. functional theory, and compared in energy and structure.