Six polymorphs of Titania which include Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II
and Corundum-like type CLT, have been modelled under constant pressure using the General Utility Lattice Program
(GULP) with results comparing favourably with the classical and long standing molecular dynamics model by Matsui
and Akaogi (1991). Using energy (Buckingham potential model) minimization criteria with no need for thermal
expansivity correction, the simulation yielded satisfactory mechanical and thermodynamic properties, and produced
stable optimized nanoparticle for the polymorphs investigated except the CLT.
Our procedure and results were validated by conducting a Molecular Dynamic optimization for all six polymorphs and
using the Broyden-Fletcher-Goldfarb-Shanno: BFGS optimizer with a secondary switch to Rational Functional
Optimization- RFO with satisfactory results. Our simulations suggests that enhanced performances for wide-bandgap
semiconductors and of photovoltaic cell electrodes can be a reality with lower heat capacity Titania polymorphs.