Sanville, E. J. and Vernon, L. J. and Kenny, S. D. and Smith, R. and Moghaddam, Y. and Browne, C. and Mulheran, P. (2009) Surface and interstitial transition barriers in rutile (110) surface growth. Physical Review B, 80 (23). ISSN 1098-0121Full text not available in this repository. (Request a copy from the Strathclyde author)
We present calculated surface and interstitial transition barriers for Ti, O, O-2, TiO, and TiO2 atoms and clusters at the rutile (110) surface. Defect structures involving these small clusters, including adcluster and interstitial binding sites, were calculated by energy minimization using density-functional theory (DFT). Transition energies between these defect sites were calculated using the NEB method. Additionally, a modified SMB-Q charge equilibration empirical potential and a fixed-charge empirical potential were used for a comparison of the transition energy barriers. Barriers of 1.2-3.5 eV were found for all studied small cluster transitions upon the surface except for transitions involving O-2. By contrast, the O-2 diffusion barriers along the  direction upon the surface are only 0.13 eV. The QEq charge equilibration model gave mixed agreement with the DFT calculations, with the barriers ranging between 0.8 and 5.8 eV.
|Keywords:||binding energy, density functional theory, diffusion barriers, interstitials, minimisation, surface diffusion, surface phase transformations, surface structure, titanium compounds, minimum energy paths, elastic band method, atomistic simulation, titanium-dioxide, saddle-points, TIO2 films, glass, Physical and theoretical chemistry, Electronic, Optical and Magnetic Materials, Condensed Matter Physics|
|Subjects:||Science > Chemistry > Physical and theoretical chemistry|
|Department:||Faculty of Engineering > Chemical and Process Engineering|
|Depositing user:||Pure Administrator|
|Date Deposited:||15 Mar 2012 15:18|
|Last modified:||06 Jan 2017 10:07|