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en:technomathematics:computational_modeling_of_materials:research_highlights [2017/09/01 10:19]
pussi
en:technomathematics:computational_modeling_of_materials:research_highlights [2017/09/01 10:20] (current)
pussi [01.09.2017 Structure of the SnO2(110)−(4×1) Surface]
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 ====== Research highlights ====== ====== Research highlights ======
 ===== 01.09.2017 Structure of the SnO2(110)−(4×1) Surface ==== ===== 01.09.2017 Structure of the SnO2(110)−(4×1) Surface ====
-**Lindsay R. Merte, Mathias S. Jørgensen, Katariina Pussi, Johan Gustafson, Mikhail Shipilin, Andreas Schaefer, Chu Zhang, Jonathan Rawle, Chris Nicklin, Geoff Thornton, Robert Lindsay, Bjørk Hammer, and Edvin Lundgren +**Lindsay R. Merte, Mathias S. Jørgensen, Katariina Pussi, Johan Gustafson, Mikhail Shipilin, Andreas Schaefer, Chu Zhang, Jonathan Rawle, Chris Nicklin, Geoff Thornton, Robert Lindsay, Bjørk Hammer, and Edvin LundgrenPhys. Rev. Lett. 119, 096102**
-Phys. Rev. Lett. 119, 096102**+
  
 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 SnO2(110) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(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 SnO2(110) surfaces. 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 SnO2(110) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(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 SnO2(110) surfaces.
 
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