Structure of the SnO 2 ( 110 ) − ( 4 × 1 ) Surface
2017; American Physical Society; Volume: 119; Issue: 9 Linguagem: Inglês
10.1103/physrevlett.119.096102
ISSN1092-0145
AutoresLindsay R. Merte, Mathias Jørgensen, K. Pussi, Johan Gustafson, Mikhail Shipilin, Andreas Schaefer, Chu Zhang, Jonathan Rawle, Chris Nicklin, G. Thornton, R. Lindsay, Bjørk Hammer, Edvin Lundgren,
Tópico(s)ZnO doping and properties
ResumoUsing surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the ($4\ifmmode\times\else\texttimes\fi{}1$) reconstruction formed by sputtering and annealing of the ${\mathrm{SnO}}_{2}(110)$ surface. We find that the reconstruction consists of an ordered arrangement of ${\mathrm{Sn}}_{3}{\mathrm{O}}_{3}$ clusters bound atop the bulk-terminated ${\mathrm{SnO}}_{2}(110)$ 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 ${\mathrm{SnO}}_{2}(110)$ surfaces.
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