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Phys. Rev. Lett. 78, 495–498 (1997)

Relaxation of TiO2(110)-( 1×1) Using Surface X-Ray Diffraction

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G. Charlton1, P. B. Howes2, C. L. Nicklin3, P. Steadman3, J. S. G. Taylor3, C. A. Muryn1, S. P. Harte1, J. Mercer4, R. McGrath4, D. Norman5, T. S. Turner5, and G. Thornton1
1IRC in Surface Science and Department of Chemistry, University of Manchester, Manchester M13 9PL, United Kingdom
2Department of Physics and Astronomy, University of Wales College of Cardiff, P.O. Box 913, Cardiff CF2 3YB, United Kingdom
3Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH, United Kingdom
4IRC in Surface Science and Department of Physics, University of Liverpool, Liverpool L69 3BX, United Kingdom
5CCLRC, Daresbury Laboratory, Warrington WA4 4AD, United Kingdom

Received 8 May 1996; published in the issue dated 20 January 1997

Surface x-ray diffraction has been used to determine the structural relaxations of TiO2(110)-(1×1). The magnitudes range from 0 to 0.27 Å, leading to rumpling of the titanium planes. The data are compared to the results of three independent calculations of the energy minimized structure. Excellent agreement is achieved with the positions of titanium atoms predicted by Ramamoorthy et al. [Phys. Rev. B 49, 16 721 (1994)].

© 1997 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.78.495
DOI:
10.1103/PhysRevLett.78.495
PACS:
68.35.Bs, 61.10.Nz
 
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