Surface electronic structure of Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: Atomic geometry, ligand coordination, and the effect of adsorbed hydrogen

Henrich, Victor E.; Kurtz, Richard L.

doi:10.1103/physrevb.23.6280

Cited by 302 publications

(109 citation statements)

References 30 publications

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“…When power density is lower than 50 mW/cm 2 , there is little changes in defects concentration; it seems to be a threshold for defects creation. This is consistent with previous observations in contact angle measurements of water on TiO 2 surface during UV irradiation [14]. With higher photon flux, the defects concentration increasing shows a linear relationship with photon flux.…”

Section: Resultssupporting

confidence: 82%

“…It is well established that thermal annealing in UHV usually creates relatively small quanti-ties of point defects (reduced Ti(Ti 3+ )), whereas, Ar + sputtering can produce much higher quantities of defects with mixed Ti oxidation states (Ti 3+ , Ti 2+ , and Ti + ). For ESD and PSD, defects on TiO 2 are usually induced by removing bridging oxygen [14]. Early ESD results show that electron stimulated desorption of oxygen ions (and presumably neutral atoms) on bare TiO 2 is generally initiated by the production of a core hole followed by intra-atomic or inter-atomic Auger decay of holes on Ti or oxygen atoms, respectively, with a threshold at about 30 eV [15].…”

Section: Introductionmentioning

confidence: 99%

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Suppression of Photoinduced BBO Defects Generation on TiO2(110) by Water

Yang

Guo

et al. 2013

Chinese Journal of Chemical Physics

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We have investigated creation of variable concentrations of defects on TiO 2 (110)-(1×1) surface by 266 nm laser using temperature programmed desorption technique. Oxygen-vacancy defects can be easily induced by ultraviolet light, the defects concentration has a linear dependence on power density higher than 50 mW/cm 2 for 90 s irradiation. No observation of O 2 molecule and Ti atom desorption suggests that UV induced defects creation on TiO 2 (110)-(1×1) is an effective and gentle method. With pre-dosage of thin films of water, the rate of defects creation on TiO 2 (110)-(1×1) is slower at least by two orders of magnitude than bare TiO 2 (110)-(1×1) surface. Further investigations show that water can be more easily desorbed by UV light, and thus desorption of bridging oxygen is depressed.

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Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Suppression of Photoinduced BBO Defects Generation on TiO2(110) by Water

Yang

Guo

et al. 2013

Chinese Journal of Chemical Physics

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“…The band gap of TiO 2 has been measured recently to be 4 eV, 15 which is somewhat larger than the value of 3 eV quoted previously. 54 Here the band gap is computed to be 12 eV. It must be stressed that due to unscreened self-interaction in the exact exchange, HF theory always overestimates band gaps by factors of about 2-4.…”

Section: Resultsmentioning

confidence: 99%

First-principles study of potassium adsorption onTiO2surfaces

1999

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We present an ab initio study of alkali metal adsorption on metal oxide surfaces. We have investigated the changes that occur to the structure and electronic properties of the rutile TiO 2 ͑100͒ surface when a 1 2 monolayer of potassium atoms is adsorbed. The K atoms are reduced to K ϩ ions as charge transfer occurs from the K 3s orbital to localized Ti 3d orbitals at the surface of the substrate. The occupied Ti 3d states lie about 1 eV above the O 2 p valence band maximum in agreement with recent photoemission studies. The Ti 3d states are spin polarized and are similar to those found at oxygen deficient TiO 2 surfaces. The geometric structure also undergoes significant relaxation as the lattice is polarized around the reduced Ti sites. The calculated surface structure is in excellent agreement with x-ray adsorption data. ͓S0163-1829͑99͒04224-1͔

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“…1 and we summarize the key features here. The ultraviolet photoemission spectroscopy ͑UPS͒ spectra contain a band-gap feature for reduced samples which is interpreted in terms of occupied states formed from Ti (3d) orbitals, 1,12 a view supported by the resonant behavior of UPS across the range of photon energies corresponding to the Ti 3p-3d excitation threshold. The shift of the Ti (2p) core levels seen in x-ray photoelectron spectroscopy 13 and the lack of surface conductivity also evidence the localized nature of the additional electrons.…”

Section: Introductionmentioning

confidence: 99%

First-principles spin-polarized calculations on the reduced and reconstructedTiO2(110) surface

et al. 1997

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We have performed plane-wave pseudopotential density-functional theory calculations on the stoichiometric and reduced TiO 2 ͑110͒ surface, the 2ϫ1 and 1ϫ2 reconstructions of the surface formed by the removal of bridging-oxygen atoms, and on the oxygen vacancy in the bulk. The effect of including spin polarization is investigated, and it is found to give a qualitatively different electronic structure compared with a spin-paired description. In the spin-polarized solutions, the excess electrons generated by oxygen reduction occupy localized band-gap states formed from Ti (3d) orbitals, in agreement with experimental findings. In addition, the inclusion of spin polarization substantially lowers the energy of all the systems studied, when compared with spin-paired solutions. However, spin-polarization does not change the relative stability of the two reconstructions, which remain energetically equivalent. ͓S0163-1829͑97͒02724-0͔

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Surface electronic structure of TiO2: Atomic geometry, ligand coordination, and the effect of adsorbed hydrogen

Cited by 302 publications

References 30 publications

Suppression of Photoinduced BBO Defects Generation on TiO2(110) by Water

Suppression of Photoinduced BBO Defects Generation on TiO2(110) by Water

First-principles study of potassium adsorption onTiO2surfaces

First-principles spin-polarized calculations on the reduced and reconstructedTiO2(110) surface

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