Surface and interstitial transition barriers in rutile (110) surface growth

E. J. Sanville, L. J. Vernon, S. D. Kenny, R. Smith, Y. Moghaddam, C. Browne, P. Mulheran

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Abstract

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 [001] 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.

Original languageEnglish
Article number235308
Number of pages9
JournalPhysical Review B
Volume80
Issue number23
DOIs
Publication statusPublished - 7 Dec 2009

Fingerprint

rutile
interstitials
Density functional theory
Diffusion barriers
Defect structures
Energy barriers
density functional theory
Binding sites
defects
Binding Sites
energy
Atoms
Defects
titanium dioxide
optimization
atoms

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

Cite this

Sanville, E. J., Vernon, L. J., Kenny, S. D., Smith, R., Moghaddam, Y., Browne, C., & Mulheran, P. (2009). Surface and interstitial transition barriers in rutile (110) surface growth. Physical Review B, 80(23), [235308]. https://doi.org/10.1103/PhysRevB.80.235308
Sanville, E. J. ; Vernon, L. J. ; Kenny, S. D. ; Smith, R. ; Moghaddam, Y. ; Browne, C. ; Mulheran, P. / Surface and interstitial transition barriers in rutile (110) surface growth. In: Physical Review B. 2009 ; Vol. 80, No. 23.
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abstract = "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 [001] 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.",
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Sanville, EJ, Vernon, LJ, Kenny, SD, Smith, R, Moghaddam, Y, Browne, C & Mulheran, P 2009, 'Surface and interstitial transition barriers in rutile (110) surface growth', Physical Review B, vol. 80, no. 23, 235308. https://doi.org/10.1103/PhysRevB.80.235308

Surface and interstitial transition barriers in rutile (110) surface growth. / Sanville, E. J.; Vernon, L. J.; Kenny, S. D.; Smith, R.; Moghaddam, Y.; Browne, C.; Mulheran, P.

In: Physical Review B, Vol. 80, No. 23, 235308, 07.12.2009.

Research output: Contribution to journalArticle

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T1 - Surface and interstitial transition barriers in rutile (110) surface growth

AU - Sanville, E. J.

AU - Vernon, L. J.

AU - Kenny, S. D.

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AU - Browne, C.

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N2 - 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 [001] 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.

AB - 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 [001] 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.

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KW - elastic band method

KW - atomistic simulation

KW - titanium-dioxide

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KW - TIO2 films

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Sanville EJ, Vernon LJ, Kenny SD, Smith R, Moghaddam Y, Browne C et al. Surface and interstitial transition barriers in rutile (110) surface growth. Physical Review B. 2009 Dec 7;80(23). 235308. https://doi.org/10.1103/PhysRevB.80.235308