Journal
PHYSICAL REVIEW B
Volume 81, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.153404
Keywords
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Funding
- EPSRC (U.K.)
- MCINN (Spain) [CSD2007-00041, MAT2009-09308]
- EU
- EPSRC [EP/F000375/1, EP/C54188X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/C54188X/1, EP/F000375/1] Funding Source: researchfish
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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.
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