A density functional theory study of atomic steps on stoichiometric rutile TiO2(110).
A density functional theory study of atomic steps on stoichiometric rutile TiO2(110).
复制标题
DOI：
10.1063/1.4840515
复制
发表时间：
2013-12
期刊：
影响因子：
--
通讯作者：
J. Stausholm-Møller;H. Kristoffersen;U. Martinez;B. Hammer
中科院分区：
文献类型：
--
作者：
J. Stausholm-Møller;H. Kristoffersen;U. Martinez;B. Hammer
我们对金红石型二氧化钛(110)表面化学计量台阶的能级进行了详细的理论研究。已经考虑了沿、和方向运行的阶梯结构，包括批量终止和可能的重建。提出并使用了一种稳健的方法来提取表面能和邻近表面的阶跃能，其中表面能相对于板厚缓慢收敛。基于计算的台阶能，提出了一个二维Wulff结构，由此可以得出结论：在平衡状态下，应该只存在沿方向运动的氧终止的台阶和沿方向的重构台阶。最后发现，在化学计量比条件下，重构的台阶应该是氧气终止台阶的两倍以上。
We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO2. Step structures running along the , , and directions including bulk-terminations and possible reconstructions have been considered. A robust method for extracting surface and step energies of vicinal surfaces, where the surface energies converge slowly with respect to slab thickness, is outlined and used. Based on the calculated step energies a 2D Wulff-construction is presented from which it can be concluded that in equilibrium only oxygen terminated steps running along the directions and reconstructed steps along the directions should be present. Finally it is found that under conditions of stoichiometry the reconstructed steps should be more than twice as abundant as oxygen terminated steps.