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Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions.
PHYS REV B
, Article 153404. 10.1103/PhysRevB.81.153404.
Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO2(110)(1X1) are re-analyzed to confirm the integrity of the previously reported optimized geometries. This work is performed in response to ab initio density-functional theory calculations that suggest that the atomic displacements determined from low-energy electron-diffraction measurements may be compromised by the limited number of optimized atom positions. Performing structural optimizations as a function of depth into the selvedge, this present study validates the previous experimental structure determinations.
|Title:||Geometric structure of TiO2(110)(1X1): Confirming experimental conclusions|
|Keywords:||RUTILE, DIFFRACTION, LEED|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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