A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

作者：Stausholm Moller Jess^*; Kristoffersen Henrik Hogh; Martinez Umberto; Hammer Bjork

来源：Journal of Chemical Physics, 2013, 139(23): 234704.

DOI：10.1063/1.4840515

We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO2. Step structures running along the < 001 >, < 1 (1) over bar1 >, < 1 (1) over bar0 > 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 < 001 > directions and reconstructed steps along the < 1 (1) over bar1 > directions should be present. Finally it is found that under conditions of stoichiometry the reconstructed < 1 (1) over bar1 > steps should be more than twice as abundant as oxygen terminated < 001 > steps.

• 出版日期2013-12-21