Effect of relaxation on structure and reactivity of anatase (100) and (001) surfaces
Effect of relaxation on structure and reactivity of anatase (100) and (001) surfaces
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DOI：
10.1016/j.susc.2004.01.036
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发表时间：
2004-03-10
期刊：
影响因子：
1.9
通讯作者：
Minot, C
中科院分区：
文献类型：
--
作者：
Calatayud, M;Minot, C
通过第一性原理周期计算研究了弛豫对锐钛矿（1 0 0）和（0 0 1）表面的影响。（1 0 0）表面热力学上不太稳定，并且呈现出属于外层的表面原子的重要弛豫。两层的松弛对于获得表面的良好描述似乎是必要的。（0 0 1）表面更稳定，弛豫后对称性被打破。我们报告几何参数和投影密度的状态为两个表面。最后，研究了弛豫对两板吸附氢的影响。在（1 0 0）平面上，吸附能随弛豫程度的增大而减小，而在（0 0 1）平面上则相反。(C) 2004 Elsevier B.V.版权所有
The effect of relaxation on the anatase (1 0 0) and (0 0 1) surfaces has been investigated by first-principles periodic calculations. The (1 0 0) surface is thermodynamically less stable and presents important relaxations of the surface atoms belonging to the external layers. Relaxation of two layers seems to be necessary to obtain a good description of the surface. The (0 0 1) surface is more stable and shows a breaking of the symmetry upon relaxation. We report geometrical parameters and the projected density of states for the two surfaces. Finally, the effect of relaxation has been studied for the adsorption of hydrogen on the two slabs. On the (1 0 0) plane adsorption energy decreases with the degree of relaxation, While on the (0 0 1) plane the effect is the opposite. (C) 2004 Elsevier B.V. All rights reserved.