The 2 × 1 reconstruction of the rutile TiO2(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study

Xue Qing Gong; Navid Khorshidi; Andreas Stierle; Vedran Vonk; Claus Ellinger; Helmut Dosch; Hongzhi Cheng; Annabella Selloni; Yunbin He; Olga Dulub; Ulrike Diebold

doi:10.1016/j.susc.2008.10.034

The 2 × 1 reconstruction of the rutile TiO₂(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study

Xue Qing Gong, Navid Khorshidi, Andreas Stierle, Vedran Vonk, Claus Ellinger, Helmut Dosch, Hongzhi Cheng, Annabella Selloni, Yunbin He, Olga Dulub, Ulrike Diebold

Research output: Contribution to journal › Article › peer-review

93 Scopus citations

Abstract

An extensive search for possible structural models of the (2 × 1)-reconstructed rutile TiO₂(0 1 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed 'titanyl' and 'microfaceting' models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO₂(0 0 1) surface, we call it the 'brookite (0 0 1)-like' model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.

Original language	English (US)
Pages (from-to)	138-144
Number of pages	7
Journal	Surface Science
Volume	603
Issue number	1
DOIs	https://doi.org/10.1016/j.susc.2008.10.034
State	Published - Jan 1 2009

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Keywords

Density functional theory
Scanning tunneling microscopy
Surface X-ray diffraction
Surface reconstruction
Titanium dioxide

Access to Document

10.1016/j.susc.2008.10.034

Cite this

Gong, X. Q., Khorshidi, N., Stierle, A., Vonk, V., Ellinger, C., Dosch, H., Cheng, H., Selloni, A., He, Y., Dulub, O., & Diebold, U. (2009). The 2 × 1 reconstruction of the rutile TiO₂(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study. Surface Science, 603(1), 138-144. https://doi.org/10.1016/j.susc.2008.10.034

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title = "The 2 × 1 reconstruction of the rutile TiO2(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study",

abstract = "An extensive search for possible structural models of the (2 × 1)-reconstructed rutile TiO2(0 1 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed 'titanyl' and 'microfaceting' models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO2(0 0 1) surface, we call it the 'brookite (0 0 1)-like' model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.",

keywords = "Density functional theory, Scanning tunneling microscopy, Surface X-ray diffraction, Surface reconstruction, Titanium dioxide",

author = "Gong, {Xue Qing} and Navid Khorshidi and Andreas Stierle and Vedran Vonk and Claus Ellinger and Helmut Dosch and Hongzhi Cheng and Annabella Selloni and Yunbin He and Olga Dulub and Ulrike Diebold",

note = "Funding Information: The Tulane and Princeton groups acknowledge support by the Department of Energy, Basic Energy Sciences, Catalysis and Transformation program (DE-FG02-05ER15702). X.Q.G. is grateful for financial support from the National Nature Science Foundation of China (20703017) and the 111 project (B08021). Computing time in Department of Chemistry at Princeton University (Eyring cluster) is acknowledged. ",

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Gong, XQ, Khorshidi, N, Stierle, A, Vonk, V, Ellinger, C, Dosch, H, Cheng, H, Selloni, A, He, Y, Dulub, O & Diebold, U 2009, 'The 2 × 1 reconstruction of the rutile TiO₂(0 1 1) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study', Surface Science, vol. 603, no. 1, pp. 138-144. https://doi.org/10.1016/j.susc.2008.10.034

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T1 - The 2 × 1 reconstruction of the rutile TiO2(0 1 1) surface

T2 - A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study

AU - Gong, Xue Qing

AU - Khorshidi, Navid

AU - Stierle, Andreas

AU - Vonk, Vedran

AU - Ellinger, Claus

AU - Dosch, Helmut

AU - Cheng, Hongzhi

AU - Selloni, Annabella

AU - He, Yunbin

AU - Dulub, Olga

AU - Diebold, Ulrike

N1 - Funding Information: The Tulane and Princeton groups acknowledge support by the Department of Energy, Basic Energy Sciences, Catalysis and Transformation program (DE-FG02-05ER15702). X.Q.G. is grateful for financial support from the National Nature Science Foundation of China (20703017) and the 111 project (B08021). Computing time in Department of Chemistry at Princeton University (Eyring cluster) is acknowledged.

PY - 2009/1/1

Y1 - 2009/1/1

N2 - An extensive search for possible structural models of the (2 × 1)-reconstructed rutile TiO2(0 1 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed 'titanyl' and 'microfaceting' models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO2(0 0 1) surface, we call it the 'brookite (0 0 1)-like' model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.

AB - An extensive search for possible structural models of the (2 × 1)-reconstructed rutile TiO2(0 1 1) surface was carried out by means of density functional theory (DFT) calculations. A number of models were identified that have much lower surface energies than the previously-proposed 'titanyl' and 'microfaceting' models. These new structures were tested with surface X-ray diffraction (SXRD) and voltage-dependent STM measurements. The model that is (by far) energetically most stable shows also the best agreement with SXRD data. Calculated STM images agree with the experimental ones for appropriate tunneling conditions. In contrast to previously-proposed models, this structure is not of missing-row type; because of its similarity to the fully optimized brookite TiO2(0 0 1) surface, we call it the 'brookite (0 0 1)-like' model. The new surface structure exhibits two different types of undercoordinated oxygen and titanium atoms, and is, in its stoichiometric form, predicted to be rather inert towards the adsorption of probe molecules.

KW - Density functional theory

KW - Scanning tunneling microscopy

KW - Surface X-ray diffraction

KW - Surface reconstruction

KW - Titanium dioxide

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