Geometric structure of anatase TiO2(101)

被引：46

作者：

Treacy, Jon P. W. ^{[1
]}

Hussain, Hadeel ^{[1
]}

Torrelles, Xavier ^{[2
]}

Grinter, David C. ^{[3
]}

Cabailh, Gregory ^{[4
]}

Bikondoa, Oier ^{[5
,6
]}

Nicklin, Christopher ^{[7
]}

Selcuk, Sencer ^{[8
]}

Selloni, Annabella ^{[8
]}

Lindsay, Robert ^{[1
]}

Thornton, Geoff ^{[3
]}

机构：

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

[2] CSIC, Inst Ciencia Mat Barcelona, Campus UAB, Bellaterra 08193, Spain

[3] UCL, London Ctr Nanotechnol, Dept Chem, 20 Gordon St, London WC1H OAJ, England

[4] UPMC Univ Paris 06, Sorbonne Univ, Inst NanoSci Paris, CNRS UMR 7588, F-75005 Paris, France

[5] European Synchrotron, ESRF, UK CRG Beamline, XMaS, 71 Ave Martyrs, F-38043 Grenoble, France

[6] Univ Warwick, Dept Phys, Gibbet Hill Rd, Coventry CV4 7AL, W Midlands, England

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

[8] Princeton Univ, Dept Chem, Princeton, NJ 08540 USA

来源：

PHYSICAL REVIEW B | 2017年 / 95卷 / 07期

基金：

英国工程与自然科学研究理事会;

关键词：

SURFACE-STRUCTURE; RUTILE; DIFFRACTION; POLYMORPHS;

D O I：

10.1103/PhysRevB.95.075416

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Surface x-ray diffraction has been used to determine the quantitative structure of the (101) termination of anatase TiO2. The atomic displacements from the bulk-terminated structure are significantly different from those previously calculated with density functional theory (DFT) methods with discrepancies for the Ti displacements in the [10 (1) over tilde] direction of up to 0.3 angstrom. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.

引用

页数：7

共 26 条

[1] STRUCTURAL ELECTRONIC RELATIONSHIPS IN INORGANIC SOLIDS - POWDER NEUTRON-DIFFRACTION STUDIES OF THE RUTILE AND ANATASE POLYMORPHS OF TITANIUM-DIOXIDE AT 15 AND 295-K [J].

BURDETT, JK ;

HUGHBANKS, T ;

MILLER, GJ ;

RICHARDSON, JW ;

SMITH, JV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (12) :3639-3646

[2] Geometric structure of TiO2(110)(1x1):: Achieving experimental consensus [J].

Cabailh, G. ;

Torrelles, X. ;

Lindsay, R. ;

Bikondoa, O. ;

Joumard, I. ;

Zegenhagen, J. ;

Thornton, G. .

PHYSICAL REVIEW B, 2007, 75 (24)

[3] Preparation of a pristine TiO2 anatase (101) surface by cleaving [J].

Dulub, Olga ;

Diebold, Ulrike .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (08)

[4] Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study [J].

Esch, Tobit R. ;

Gadaczek, Immanuel ;

Bredow, Thomas .

APPLIED SURFACE SCIENCE, 2014, 288 :275-287

[5] SURFACE-STRUCTURE DETERMINATION BY X-RAY-DIFFRACTION [J].

FEIDENHANSL, R .

SURFACE SCIENCE REPORTS, 1989, 10 (03) :105-188

[6] Temperature and Final State Effects in Radio Frequency Spectroscopy Experiments on Atomic Fermi Gases [J].

He, Yan ;

Chien, Chih-Chun ;

Chen, Qijin ;

Levin, K. .

PHYSICAL REVIEW LETTERS, 2009, 102 (02)

[7] Scanning tunneling microscopy investigation of the TiO2 anatase (101) surface [J].

Hebenstreit, W ;

Ruzycki, N ;

Herman, GS ;

Gao, Y ;

Diebold, U .

PHYSICAL REVIEW B, 2000, 62 (24) :R16334-R16336

[8] Structure and stability of the anatase TiO2 (101) and (001) surfaces [J].

Hengerer, R ;

Bolliger, B ;

Erbudak, M ;

Grätzel, M .

SURFACE SCIENCE, 2000, 460 (1-3) :162-169

[9] Structural and electronic properties of selected rutile and anatase TiO2 surfaces:: An ab initio investigation [J].

Labat, Frederic ;

Baranek, Philippe ;

Adamo, Carlo .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (02) :341-352

[10] Structure and energetics of stoichiometric TiO2 anatase surfaces -: art. no. 155409 [J].

Lazzeri, M ;

Vittadini, A ;

Selloni, A .

PHYSICAL REVIEW B, 2001, 63 (15) :1554091-1554099

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