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Structure of the SnO2(110)-(4 x 1) Surface

Merte, LR; Jorgensen, MS; Pussi, K; Gustafson, J; Shipilin, M; Schaefer, A; Zhang, C; ... Lundgren, E; + view all (2017) Structure of the SnO2(110)-(4 x 1) Surface. Phys. Rev. Lett. , 119 (9) , Article 096102. 10.1103/PhysRevLett.119.096102. Green open access

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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 SnO2ð110Þ surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2ð110Þ 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 inplane 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 SnO2ð110Þ surfaces.

Type: Article
Title: Structure of the SnO2(110)-(4 x 1) Surface
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.119.096102
Publisher version: https://doi.org/10.1103/PhysRevLett.119.096102
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Physics, Multidisciplinary, Physics, Oxygen-Deficient Sno2(110), Metal-Oxides, Reconstructions, Leed, Diffraction, Science, SnO2, Interface, 4X1
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1575304
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