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Persistent URL	http://purl.org/net/epubs/work/52821
Record Status	Checked
Record Id	52821
Title	Geometric structure of TiO2(110)(1X1 : confirming experimental cclusions
Contributors	W Busayaporn (Manchester U.), X Torrelles (Barcelona U.), A Wander (STFC Daresbury Lab.), S Tomic (STFC Daresbury Lab.), A Ernst (Halle), B Montanari (STFC Daresbury Lab.), N M Harrison (STFC Daresbury Lab.), O Bikondoa (Warwick U.), I Joumard (ESRF ), J Zegenhagen (ESRF ), G Cabailh (Paris), G Thorton (UCL), R Lindsay (Manchester U.)
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)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Phys Rev B 81, no. 15 (2010): 153404.	doi:10.1103/PhysRevB.81.153404		2010