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首页> 外文期刊>Applied Surface Science >Molecular Dynamics Study On Surface Structure And Surface Energy Of Rutile Tio_2 (110)
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Molecular Dynamics Study On Surface Structure And Surface Energy Of Rutile Tio_2 (110)

机译：金红石Tio_2（110）表面结构和表面能的分子动力学研究

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摘要

The formula for surface energy was modified in accordance with the slab model of molecular dynamics (MDs) simulations, and MD simulations were performed to investigate the relaxed structure and surface energy of perfect and pit rutile TiO_2(110). Simulation results indicate that the slab with a surface more than four layers away from the fixed layer expresses well the surface characteristics of rutile TiO_2 (110) surface; and the surface energy of perfect rutile TiO_2 (110) surface converges to 1.801 ± 0.001 J m~(-2). The study on perfect and pit slab models proves the effectiveness of the modified formula for surface energy. Moreover, the surface energy of pit surface is higher than that of perfect surface and exhibits an upper-concave parabolic increase and a step-like increase with increasing the number of units deleted along [001] and [110], respectively. Therefore, in order to obtain a higher surface energy, the direction along which atoms are cut out should be chosen in accordance with the pit sizes: [110] direction for a small pit size and [001] direction for a big pit size; or alternatively the odd units of atoms along [110] direction are removed.
机译：根据分子动力学模拟的平板模型对表面能的公式进行了修改，并通过MD模拟研究了完美和基金红石型TiO_2（110）的弛豫结构和表面能。仿真结果表明，距固定层四层以上的平板具有良好的金红石型TiO_2（110）表面的表面特性。完美的金红石型TiO_2（110）表面的表面能收敛到1.801±0.001Jm〜（-2）。对完美和凹坑平板模型的研究证明了改进的表面能公式的有效性。而且，凹坑表面的表面能高于完美表面的表面能，并且随着沿[001]和[110]删除的单元数的增加，上凹形抛物线的增加和阶梯状的增加。因此，为了获得更高的表面能，应根据凹坑尺寸选择切割原子的方向：凹坑尺寸小的[110]方向和凹坑尺寸的大[001]方向；或者替代地，沿着[110]方向的原子的奇数单元被去除。

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