Validation of Pair-Potential Models for Use in Simulating Titanate Nanostructures

Abstract In this thesis, a potential model for simulating titanium oxides (titanates) isstudied. Titanium oxides are of importance for their photo-voltaic propertiesand their ability to be be synthesized into nanostructures, such as nanoparticlesand nanofibers; the ability to synthesize titanates into such nanostructures canbenefit their performance in photovoltaic applications. Thus, the construction ofa foundation for future simulation work using a charge transfer enabled potentialis of importance. The goal here is to understand if an existing potential modelcan be applied to any given form of titanium oxide or if there are portions ofthe potential that lack the ability to simulate specific items that are required tomove forward with the simulation of zero dimensional (particles), one dimensional(wires and tubes) and two dimensional (sheets) titanate nanostructures.