TY - JOUR
T1 - Structure of the SnO2(110)-(4 × 1) surface
AU - Merte, Lindsay R.
AU - Jørgensen, Mathias S.
AU - Pussi, Katariina
AU - Gustafson, Johan
AU - Shipilin, Mikhail
AU - Schaefer, Andreas
AU - Zhang, Chu
AU - Rawle, Jonathan
AU - Nicklin, Christopher
AU - Lindsay, Robert
AU - Hammer, Bjork
AU - Lundgren, Edvin
PY - 2017/8/31
Y1 - 2017/8/31
N2 - 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\times1) 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.
AB - 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\times1) 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.
U2 - 10.1103/PhysRevLett.119.096102
DO - 10.1103/PhysRevLett.119.096102
M3 - Article
SN - 0031-9007
VL - 119
JO - Physical Review Letters
JF - Physical Review Letters
IS - 9
M1 - 096102
ER -