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Structure of the SnO 2 ( 110 ) − ( 4 × 1 ) Surface

DOI: 10.1103/PhysRevLett.119.096102 DOI Help

Authors: Lindsay R. Merte (Lund University) , Mathias S. Jorgensen (Aarhus University) , Katariina Pussi (LUT School of Engineering Science) , Johan Gustafson (Lund University) , Mikhail Shipilin (Lund University) , Andreas Schaefer (Lund University) , Chu Zhang (Lund University) , Jonathan Rawle (Diamond Light Source) , Chris Nicklin (Diamond Light Source) , Geoff Thornton (University College London) , Robert Lindsay (University of Manchester) , Bjørk Hammer (Aarhus University) , Edvin Lundgren (Lund University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review Letters , VOL 119

State: Published (Approved)
Published: August 2017
Diamond Proposal Number(s): 13049

Abstract: 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.

Journal Keywords: Current-voltage low-energy electron diffraction; Density functional theory; Grazing incidence X-ray diffraction; Surface reconstruction; Oxides

Subject Areas: Physics


Instruments: I07-Surface & interface diffraction