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

被引：27

作者：

Merte, Lindsay R. ^{[1
]}

Jorgensen, Mathias S. ^{[2
,3
]}

Pussi, Katariina ^{[4
]}

Gustafson, Johan ^{[1
]}

Shipilin, Mikhail ^{[1
]}

Schaefer, Andreas ^{[1
]}

Zhang, Chu ^{[1
]}

Rawle, Jonathan ^{[5
]}

Nicklin, Chris ^{[5
]}

Thornton, Geoff ^{[6
,7
]}

Lindsay, Robert ^{[8
]}

Hammer, Bjork ^{[2
,3
]}

Lundgren, Edvin ^{[1
]}

机构：

[1] Lund Univ, Div Synchrotron Radiat Res, S-22100 Lund, Sweden

[2] Aarhus Univ, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

[3] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

[4] LUT Sch Engn Sci, POB 20, FIN-53851 Lappeenranta, Finland

[5] Diamond Light Source, Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England

[6] UCL, Dept Chem, London WC1H 0AJ, England

[7] UCL, London Ctr Nanotechnol, London WC1H 0AJ, England

[8] Univ Manchester, Sch Mat, Corros & Protect Ctr, Sackville St, Manchester M13 9PL, Lancs, England

来源：

PHYSICAL REVIEW LETTERS | 2017年 / 119卷 / 09期

基金：

瑞典研究理事会; 芬兰科学院;

关键词：

OXYGEN-DEFICIENT SNO2(110); METAL-OXIDES; RECONSTRUCTIONS; LEED; DIFFRACTION; SCIENCE; SNO2; INTERFACE; 4X1;

D O I：

10.1103/PhysRevLett.119.096102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 x 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 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 SnO2(110) surfaces.

引用

页数：6

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