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

Article

关键词: MINIMUM ENERGY PATHS;    ELASTIC BAND METHOD;    ATOMISTIC SIMULATION;    TITANIUM-DIOXIDE;    SADDLE-POINTS;    TIO2 FILMS;    GLASS;   

DOI  :  10.1103/PhysRevB.80.235308

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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