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

[11] Why is anatase a better photocatalyst than rutile? - Model studies on epitaxial TiO2 films [J].

Luttrell, Tim ;

Halpegamage, Sandamali ;

Tao, Junguang ;

Kramer, Alan ;

Sutter, Eli ;

Batzill, Matthias .

SCIENTIFIC REPORTS, 2014, 4

[12] First-principle calculations on the geometry and relaxation structure of anatase TiO2 (101) surface [J].

Ma Xin-Guo ;

Tang Chao-Qun ;

Huang Jin-Qiu ;

Hu Ban-Feng ;

Xue Xia ;

Zhou Wen-Bin .

ACTA PHYSICA SINICA, 2006, 55 (08) :4208-4213

[13] Investigation of the {104} surface of calcite under dry and humid atmospheric conditions with grazing incidence X-ray diffraction (GIXRD) [J].

Magdans, U ;

Gies, H ;

Torrelles, X ;

Rius, J .

EUROPEAN JOURNAL OF MINERALOGY, 2006, 18 (01) :83-91

[14] Diamond beamline I07: a beamline for surface and interface diffraction [J].

Nicklin, Chris ;

Arnold, Tom ;

Rawle, Jonathan ;

Warne, Adam .

JOURNAL OF SYNCHROTRON RADIATION, 2016, 23 :1245-1253

[15] Atomistic simulation of the surface structure of the TiO2 polymorphs rutile and anatase [J].

Oliver, PM ;

Watson, GW ;

Kelsey, ET ;

Parker, SC .

JOURNAL OF MATERIALS CHEMISTRY, 1997, 7 (03) :563-568

[16] Structure of Clean and Adsorbate-Covered Single-Crystal Rutile TiO2 Surfaces [J].

Pang, Chi Lun ;

Lindsay, Robert ;

Thornton, Geoff .

CHEMICAL REVIEWS, 2013, 113 (06) :3887-3948

[17] CRYSTAL TRUNCATION RODS AND SURFACE-ROUGHNESS [J].

ROBINSON, IK .

PHYSICAL REVIEW B, 1986, 33 (06) :3830-3836

[18]

ROBINSON IK, 1988, AUST J PHYS, V41, P359

[19] Atomic species identification at the (101) anatase surface by simultaneous scanning tunnelling and atomic force microscopy [J].

Stetsovych, Oleksandr ;

Todorovic, Milica ;

Shimizu, Tomoko K. ;

Moreno, Cesar ;

Ryan, James William ;

Leon, Carmen Perez ;

Sagisaka, Keisuke ;

Palomares, Emilio ;

Matolin, Vladimir ;

Fujita, Daisuke ;

Perez, Ruben ;

Custance, Oscar .

NATURE COMMUNICATIONS, 2015, 6

[20]

Stout G.H., 1968, XRAY STRUCTURE DETER

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