Merte Lindsay R, Jørgensen Mathias S, Pussi Katariina, Gustafson Johan, Shipilin Mikhail, Schaefer Andreas, Zhang Chu, Rawle Jonathan, Nicklin Chris, Thornton Geoff, Lindsay Robert, Hammer Bjørk, Lundgren Edvin
Division of Synchrotron Radiation Research, Lund University, 22 100 Lund, Sweden.
Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark.
Phys Rev Lett. 2017 Sep 1;119(9):096102. doi: 10.1103/PhysRevLett.119.096102. Epub 2017 Aug 31.
Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4×1) reconstruction formed by sputtering and annealing of the SnO_{2}(110) surface. We find that the reconstruction consists of an ordered arrangement of Sn_{3}O_{3} clusters bound atop the bulk-terminated SnO_{2}(110) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO_{2}(110) surfaces.
通过使用表面X射线衍射（SXRD）、定量低能电子衍射（LEED）和密度泛函理论（DFT）计算，我们确定了通过溅射和退火SnO₂(110)表面形成的(4×1)重构结构。我们发现该重构由结合在体相终止的SnO₂(110)表面顶部的Sn₃O₃团簇的有序排列组成。该模型是通过应用基于DFT的进化算法并结合基于SXRD的表面成分得到的，并且与LEED以及先前发表的扫描隧道显微镜测量结果显示出极好的一致性。因此，先前提出的由面内氧空位组成的模型被证明是不正确的，我们的结果反而表明间隙位置的Sn(II)物种是还原的SnO₂(110)表面更相关的特征。
