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

Merte, Lindsay R. LU ; Jørgensen, Mathias S.; Pussi, Katariina; Gustafson, Johan LU ; Shipilin, Mikhail LU ; Schaefer, Andreas LU ; Zhang, Chu LU ; Rawle, Jonathan; Nicklin, Chris and Thornton, Geoff, et al. (2017) In Physical Review Letters 119(9).
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... (More)

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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publication status
published
subject
in
Physical Review Letters
volume
119
issue
9
publisher
American Physical Society
external identifiers
  • scopus:85029719109
  • wos:000408705200014
ISSN
0031-9007
DOI
10.1103/PhysRevLett.119.096102
language
English
LU publication?
yes
id
87aecfbe-9d3f-4db0-9046-fe6773400666
date added to LUP
2017-10-09 11:06:23
date last changed
2018-05-27 04:46:32
@article{87aecfbe-9d3f-4db0-9046-fe6773400666,
  abstract     = {<p>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.</p>},
  articleno    = {096102},
  author       = {Merte, Lindsay R. and Jørgensen, Mathias S. and Pussi, Katariina and Gustafson, Johan and Shipilin, Mikhail and Schaefer, Andreas and Zhang, Chu and Rawle, Jonathan and Nicklin, Chris and Thornton, Geoff and Lindsay, Robert and Hammer, Bjørk and Lundgren, Edvin},
  issn         = {0031-9007},
  language     = {eng},
  month        = {08},
  number       = {9},
  publisher    = {American Physical Society},
  series       = {Physical Review Letters},
  title        = {Structure of the SnO2 (110)- (4×1) Surface},
  url          = {http://dx.doi.org/10.1103/PhysRevLett.119.096102},
  volume       = {119},
  year         = {2017},
}