The structure of the reduced rutile TiO2(100) 1 x 3 reconstruction

Lindan, Philip J. D. and Harrison, N.M (2001) The structure of the reduced rutile TiO2(100) 1 x 3 reconstruction. Surface Science, 479 (1-3). L375-L381. ISSN 0039-6028. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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We have used first-principles simulations to determine the structure of the 1 x 3 reconstruction of the (1 0 0) surface of reduced rutile TiO2. We propose that two structures are viable, and we show that they are closely related through a notional adsorption mechanism. We compare our structures with experimental ones, and find that none of the latter corresponds closely to either of those we have calculated; some features of the experimental structures are shown to be unreasonable. Our results may also explain an intermediate structure observed in recent scanning tunneling microscopic studies. (C) 2001 Elsevier Science B.V. All rights reserved.

Item Type: Article
Additional information: 25 ELSEVIER SCIENCE BV 436FP
Uncontrolled keywords: density functional calculations; surface relaxation and reconstruction; titanium oxide ENERGY ELECTRON-DIFFRACTION; FIRST-PRINCIPLES; TIO2 SURFACES; SPECTROSCOPY
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maggie Francis
Date Deposited: 25 Mar 2009 22:21
Last Modified: 23 Jun 2014 10:25
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