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Updated: Jul 24, 2026

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
Published on: June 16, 2014
Electronic structures of rutile (011)(2 × 1) surfaces: A many-body perturbation theory study
Guokui Liu1, Tingwei Chen1, Xiaobiao Liu2
1School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
Abstract:
Using the GW method within many-body perturbation theory, we investigate the electronic properties of the rutile (011) surfaces with different reconstruction patterns. We find that keeping the Ti:O ratio on the reconstructedsurface to 1:2 enlarges the bandgap of the rutile (011) surface to ca. 4.0 eV. Increasing the content of O atoms in the surface can turn rutile into a semi-metal. For some surfaces, it is important to apply self-consistent GW calculation to get the correct charge distributions for the frontier orbitals, which are relevant to the photocatalytic behavior of TiO2.
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