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

机译：金红石（110）表面生长中的表面和间隙过渡障碍

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摘要

We present calculated surface and interstitial transition barriers for Ti, O, O_2, TiO, and TiO_2 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.
机译：我们提出了金红石（110）表面的Ti，O，O_2，TiO和TiO_2原子和簇的计算的表面和间隙过渡势垒。使用密度泛函理论（DFT）通过能量最小化来计算涉及这些小簇的缺陷结构，包括聚集簇和间隙结合位点。使用NEB方法计算这些缺陷部位之间的跃迁能。另外，使用改进的SMB-Q电荷平衡经验电势和固定电荷经验电势来比较跃迁能垒。对于所有研究的表面上的小团簇跃迁，除涉及O_2的跃迁外，均发现了1.2-3.5 eV的势垒。相反，在表面上沿[001]方向的O_2扩散势垒仅为0.13 eV。 QEq电荷平衡模型与DFT计算得出的结果不一致，其势垒范围为0.8至5.8 eV。

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  • 来源
    《Physical review》 |2009年第23期|235308.1-235308.9|共9页
  • 作者

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

  • 作者单位

    Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom;

    Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom;

    Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom;

    Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom;

    Department of Physics, University of Reading, Whiteknights, Reading RG6 6AF, United Kingdom;

    Department of Physics, University of Reading, Whiteknights, Reading RG6 6AF, United Kingdom;

    Department of Chemical and Process Engineering, University of Strathclyde, James Weir Building, 75 Montrose Street, Glasgow G1 1XJ, United Kingdom;

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  • 正文语种 eng
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  • 关键词

    diffusion of adsorbates, kinetics of coarsening and aggregation; adsorption/desorption kinetics; diffusion; interface formation;

    机译：吸附物的扩散;粗化和聚集的动力学;吸附/解吸动力学扩散;界面形成;

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