Geometric structure of TiO_2(110)(1×1): Confirming experimental conclusions

摘要

Low-energy electron-diffraction and surface x-ray diffraction data acquired from TiO_2(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.