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Structure of the TiO2(100)-1X3 Surface Determined by Direct Methods

Published online by Cambridge University Press:  02 July 2020

E. Landree ,
L. D. Marks  and
P. Zschack
E. Landree
Affiliation:
Dept. of Materials Science and Engineering, Northwestern UniversityEvanston, IL60208
L. D. Marks
Affiliation:
Dept. of Materials Science and Engineering, Northwestern UniversityEvanston, IL60208
P. Zschack
Affiliation:
Materials Research Lab., University of Illinois, Urbana, IL61801
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An atomic model of the TiO2(100)-1x3 surface has been determined based on Grazing Incidence X-Ray Diffraction (GIXD) data analyzed by direct methods coupled with χ2 minimization. The final model has every surface octahedral site occupied, and resembles the NaCl structure, in contrast to the normal structure of bulk rutile which has half of the sites occupied (Fig. 1). This structure is non-stoichiometric which is consistent with the observed spectroscopic data that indicates that the surface is titanium rich. The structure contains edge and face sharing octahedra, present in other known defect structures in TiO2, and appear consistent with what has been observed in Scanning Tunneling Microscopy.

The data consisted of 19 measured structure factors acquired from GIXD. The phases for the measured beams were calculated using a Sayre equation with Unitary Structure factors and a Genetic Algorithm global search technique. Based upon the calculated phases, charge density maps were constructed and used to determine the positions of titanium atoms within the unit cell (Fig. 2).

Type
Electron Crystallography; the Electron Phase Problem
Information
Microscopy and Microanalysis , Volume 3 , Issue S2: Proceedings: Microscopy & Microanalysis '97, Microscopy Society of America 55th Annual Meeting, Microbeam Analysis Society 31st Annual Meeting, Histochemical Society 48th Annual Meeting, Cleveland, Ohio, August 10-14, 1997 , August 1997 , pp. 1045 - 1046
Copyright
Copyright © Microscopy Society of America 1997

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