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2010 TiO2 is a well investigated material due to its vast array of applications, from the most common white food colouring, to usage as an optical coating due to its high refractive index. When deposited as a thin film for use in solar control coatings using a magnetron sputtering device, TiO2 is found to form in rutile, anatase and amorphous phases, with the rutile (1 1 0) and anatase (1 0 0) crystal surfaces occurring most frequently. While the influence of deposition rate, substrate bias voltage, oxygen partial pressure and temperature have all been investigated experimentally, there are fewer simulated results. This seems to be primarily due to the lack of a suitable empirical potential through which dynamics can be accurately modelled. In this research project, the short-comings of the leading fixed and variable charge TiO2 potentials were revealed through comparison of binding energies and transition barriers for simple ad-clusters and interstitials to DFT. This led to the development of an improved variable charge potential, particularly when modelling the rutile (1 1 0) surface. It has been experimentally demonstrated that rutile growth results in a reduced surface due to the formation of large numbers of Ti interstitials and this was also suggested due to low Ti interstitial

Version: Accepted for publication

Drug and alcohol use as barriers to employment: a review of the literature This item was submitted to Loughborough University's Institutional Repository by the/an author.

vibrations in rectangular plates using the acoustic black hole effect This item was submitted to Loughborough University's Institutional Repository by the/an author.

The effect of wastewater components on the fouling of ceramic membranes

exploring definitions and impacts This item was submitted to Loughborough University's Institutional Repository by the/an author.

insight into the reversal of rotation in the Hecht vault This item was submitted to Loughborough University's Institutional Repository by the/an author.

process simulation of filters in the new millenium This item was submitted to Loughborough University's Institutional Repository by the/an author.

participation: a case study of