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Persistent URL http://purl.org/net/epubs/work/52821
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Record Id 52821
Title Geometric structure of TiO2(110)(1X1 : confirming experimental cclusions
Abstract Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO2(110)(1×1) are reanalyzed 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.
Organisation CSE , CSE-CMSG , STFC
Keywords Physics , Materials
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Language English (EN)
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Journal Article Phys Rev B 81, no. 15 (2010): 153404. doi:10.1103/PhysRevB.81.153404 2010