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- W3039267712 abstract "An atomic model of the TiO 2 (100)-1x3 surface has been determined based on Grazing Incidence X-Ray Diffraction (GIXD) data analyzed by direct methods coupled with χ 2 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 TiO 2 , 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)." @default.
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- W3039267712 date "1997-08-01" @default.
- W3039267712 modified "2023-09-24" @default.
- W3039267712 title "Structure of the TiO<sub>2</sub>(100)-1X3 Surface Determined by Direct Methods" @default.
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- W3039267712 doi "https://doi.org/10.1017/s1431927600012113" @default.
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