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Modelling of deposition processes on the TiO2 rutile (110) surface

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journal contribution
posted on 01.02.2013, 13:53 by Louis J. Vernon, Roger SmithRoger Smith, Steven KennySteven Kenny
Deposition of TixOy clusters onto the rutile TiO2 (1 1 0) surface has been modelled using empirical potential based molecular dynamics. Deposition energies in the range 10–40 eV have been considered so as to model typical deposition energies of magnetron sputtering. Defects formed as a function of both the deposition energy and deposition species have been studied. The results show that in the majority of cases Ti interstitial atoms are formed, irrespective of whether Ti was contained within the deposited cluster. Furthermore that the majority of these interstitials are formed by displacing a surface Ti atom into the interstitial site. O surface atoms are also relatively common, with Ti and TiO2 surface units often occurring when the deposited cluster contains Ti but becoming less frequent as the deposition energy is increased. Structures that would give rise to the growth of further layers of rutile are not observed and in the majority of the simulations the energy barriers for diffusion of the end-products is high.

History

School

  • Science

Department

  • Mathematical Sciences

Citation

VERNON, L.J., SMITH, R. and KENNY, S.D., 2009. Modelling of deposition processes on the TiO2 rutile (110) surface. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 267 (18), pp. 3022 - 3024.

Publisher

© Elsevier

Version

AM (Accepted Manuscript)

Publication date

2009

Notes

This article was published in the journal, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms [© Elsevier] - Proceedings of the Ninth International Conference on Computer Simulation of Radiation Effects in Solids. The definitive version is available at: http://dx.doi.org/10.1016/j.nimb.2009.06.093

ISSN

0168-583X

Language

en