Ultraviolet photoemission and low-energy-electron diffraction studies 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>(rutile) (001) and (110) surfaces

Tait, R. H.; Kasowski, R. V.

doi:10.1103/physrevb.20.5178

Cited by 175 publications

(74 citation statements)

References 17 publications

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“…This is evident from the fact that the use of He-II photons enhances the structure observed near ϳ4 eV, a feature ascribed to surface states 42 on the basis of the escape depth of photoelectrons ͑ϳ5 Å for He-II and 10-15 Å for He-I͒. 32,40,43 A narrow band near to E F is well defined in curves a to g, i.e., for P O 2 Ͻ 1.98ϫ 10 −5 mbar. The EDJDOS is clearly composed by two bands ͑labeled A and B͒ for x Ͻ 0.86 ͑curves a to f͒.…”

Section: Results: Analysis Of the Experimental Datamentioning

confidence: 89%

“…44 The latter is sensitive to surface containing oxygen bonding bonds, i.e., geometries deviating from those found in bulk TiO 2 . 42,43 The higher density of states ͑EDJDOS͒ near E F for samples concentrations in the range 0.31Ͻ x Ͻ 0.86 ͑band C͒, is characteristic of a metallic material with partially filled Ti 3d states 42 which becomes negligible for x Ͼ 1.62. It is interesting to note that the EDJDOS decreases near E F and it is accompanied by an O 2p band shift to lower BE values.…”

Section: Results: Analysis Of the Experimental Datamentioning

confidence: 99%

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A comprehensive study of the influence of the stoichiometry on the physical properties of TiOx films prepared by ion beam deposition

Marchi

Bilmes

Ribeiro³

et al. 2010

Journal of Applied Physics

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Articles you may be interested inA comprehensive study of nonstoichiometry titanium oxide thin films ͑TiO x , 0.3Յ x Յ 2͒ prepared by ion beam deposition technique is reported. The physical properties of the material are studied by ultraviolet and x-ray photoelectron, Raman, and Fourier transform infrared spectroscopies, and atomic force microscopy. An abrupt transition from metallic characteristics to a wide gap semiconductor is observed in a very narrow range of oxygen variation. Concomitantly with this change the crystal structure and morphology suffer remarkable physical properties modifications. This transformation is ascribed to surface-volume energy minimization due to the influence of oxygen determining the size of the TiO 2 particles during coalescence.

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Section: Results: Analysis Of the Experimental Datamentioning

confidence: 89%

Section: Results: Analysis Of the Experimental Datamentioning

confidence: 99%

A comprehensive study of the influence of the stoichiometry on the physical properties of TiOx films prepared by ion beam deposition

Marchi

Bilmes

Ribeiro³

et al. 2010

Journal of Applied Physics

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“…1 Several experimental [2][3][4][5][6] and theoretical 1,[7][8][9][10] efforts have been devoted to investigate these systems because of the importance of TMOs in domestics, industrial, environmental, geological, and biological processes. 11 However, by comparison, little is known about the hydration structure and, in particular, the dynamics of metal oxo cations in either gas phase or condensed phase, although it has been long known that these cations ( [12][13][14][15] and theoretical 14,[16][17][18] investigations have been reported in literature, but mainly aiming at gas-phase reactivities, electronic structure, and energetics of gas-phase redox reactions.…”

Section: Introductionmentioning

confidence: 99%

Quantum mechanical charge field molecular dynamics simulation of the TiO²⁺ ion in aqueous solution

et al. 2007

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Structural and dynamical properties of the TiO(2+) ion in aqueous solution have been investigated by using the new ab initio quantum mechanical charge field (QMCF) molecular dynamics (MD) formalism, which does not require any other potential functions except those for solvent-solvent interactions. Both first and second hydration shell have been treated at Hartree-Fock (HF) quantum mechanical level. A Ti-O bond distance of 1.5 A was observed for the [Ti=O](2+) ion. The first hydration shell of the ion shows a varying coordination number ranging from 5 to 7, five being the dominant one and representing one axial and four equatorial water molecules directly coordinated to Ti, which are located at 2.3 A and 2.1 A, respectively. The flexibility in the coordination number reflects the fast exchange processes, which occur only at the oxo atom, where water ligands are weakly bound through hydrogen bonds. Considering the first shell hydration, the composition of the TiO(2+) hydrate can be characterized as [(H(2)O)(0.7)(H(2)O)(4) (eq)(H(2)O)(ax)](2+). The second shell consists in average of 12 water molecules located at a mean distance of 4.4 A. Several other structural parameters such as radial and angular distribution functions and coordination number distributions were analyzed to fully characterize the hydration structure of the TiO(2+) ion in aqueous solution. For the dynamics of the TiO(2+) ion, different sets of dynamical parameters such as Ti=O, Ti-O(eq), and Ti-O(ax) stretching frequencies and ligands' mean residence times were evaluated. During the simulation time of 15 ps, 3 water exchange processes in the first shell were observed at the oxo atom, corresponding to a mean residence time of 3.6 ps. The ligands' mean residence time for the second shell was determined as 3.5 ps.

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“…The broad feature at 3-9 eV is associated with O 2p state of TiO 2 . 20,36 In addition, the distinct feature (D) at 0.9 eV below E F is named the band-gap state and is associated with Ti 3d state. 20 The clean TiO 2 (001) surface prepared in UHV shows a well-distinguished peak at 0.9 eV, while the state becomes completely suppressed on the oxidized TiO 2 (001) surface.…”

Section: +mentioning

confidence: 99%

Photoemission Study on the Adsorption of Ethanol on Chemically Modified TiO₂(001) Surfaces

Kong¹,

Kim²

2011

Bulletin of the Korean Chemical Society

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Ethanol is a prototype molecule used in probing catalytic reactivity of oxide catalysts such as TiO 2 . In the present study, we adsorbed ethanol on TiO 2 (001) at room temperature (RT) and the corresponding bonding state of ethanol was systematically studied by x-ray photoemission spectroscopy (XPS) using synchrotron radiation. Especially, we compared TiO 2 (001) surfaces prepared in ultra-high vacuum (UHV) with different surface treatments such as Ar + -sputtering and oxidation with molecular O 2 , respectively. We find that the saturation coverage of ethanol at RT varies depending on the amount of reduced surface defects (e.g., Ti 3+ ) which are introduced by Ar + -sputtering. We also find that the oxidized TiO 2 (001) surface has other type of surface defects (not related to Ti 3d state) which can dissociate ethanol for further reaction above 600 K. Our C 1s core level spectra indicate clearly resolved features for the two chemically distinct carbon atoms from ethanol adsorbed on TiO 2 (001), showing the adsorption of ethanol proceeds without C-C bond dissociation. No other C 1s feature for a possible oxidized intermediate was observed up to the substrate temperature of 650 K.

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Ultraviolet photoemission and low-energy-electron diffraction studies of TiO2(rutile) (001) and (110) surfaces

Cited by 175 publications

References 17 publications

A comprehensive study of the influence of the stoichiometry on the physical properties of TiOx films prepared by ion beam deposition

A comprehensive study of the influence of the stoichiometry on the physical properties of TiOx films prepared by ion beam deposition

Quantum mechanical charge field molecular dynamics simulation of the TiO²⁺ ion in aqueous solution

Photoemission Study on the Adsorption of Ethanol on Chemically Modified TiO₂(001) Surfaces

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Ultraviolet photoemission and low-energy-electron diffraction studies of TiO2(rutile) (001) and (110) surfaces

Cited by 175 publications

References 17 publications

A comprehensive study of the influence of the stoichiometry on the physical properties of TiOx films prepared by ion beam deposition

A comprehensive study of the influence of the stoichiometry on the physical properties of TiOx films prepared by ion beam deposition

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution

Photoemission Study on the Adsorption of Ethanol on Chemically Modified TiO2(001) Surfaces

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Product

Resources

About

Quantum mechanical charge field molecular dynamics simulation of the TiO²⁺ ion in aqueous solution

Photoemission Study on the Adsorption of Ethanol on Chemically Modified TiO₂(001) Surfaces