Surface relaxation of rutile TiO2 (110)-(1×1) from ion shadowing/blocking measurements

Hird, B.; Armstrong, R.A.

doi:10.1016/s0039-6028(98)00848-6

Cited by 28 publications

(8 citation statements)

References 10 publications

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“…The presence of this structure, following typical UHV surface preparation comprising inert gas ion bombardment and annealing cycles, has been confirmed experimentally using various quantitative probes of surface crystallography. [12][13][14][15][16][17][18] The most cited of these studies to date is a surface X-ray diffraction (SXRD) study published by Charlton et al in 1997. 12 Given that the displacements of the 11 topmost oxygen and titanium atoms (Ti(1)-Ti(4) and O(1)-O (7) in Fig.…”

Section: Introductionmentioning

confidence: 99%

Chemical reactions on rutile TiO2(110)

2008

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Understanding the surface chemistry of TiO2 is key to the development and optimisation of many technologies, such as solar power, catalysis, gas sensing, medical implantation, and corrosion protection. In order to address this, considerable research effort has been directed at model single crystal surfaces of TiO2. Particular attention has been given to the rutile TiO2(110) surface because it is the most stable face of TiO2. In this critical review, we discuss the chemical reactivity of TiO2(110), focusing in detail on four molecules/classes of molecules. The selected molecules are water, oxygen, carboxylic acids, and alcohols-all of which have importance not only to industry but also in nature (173 references).

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Section: Introductionmentioning

confidence: 99%

Chemical reactions on rutile TiO2(110)

2008

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“…1 The structure of several TiO 2 surfaces was investigated by x-ray diffraction (XRD), 2 ion scattering, 3,4 scanning tunnel microscopy, 5 and atomic force microscopy. 6 As a result, the structure of the rutile ͑1 ϫ 1͒ TiO 2 ͑110͒ stoichiometric surface is accurately characterized.…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculation of optical second harmonic generation at the rutileTiO2(110)surface

et al. 2004

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Optical second harmonic (SH) response of rutile TiO 2 ͑110͒ surface was studied by the self-consistent full potential linearized augmented plane-wave method within the local-density approximation. The calculated SH response of the relaxed surface agrees with the measured SH intensity as a function of the excitation photon energy and the sample rotation angle around its surface normal. In order to clarify the origin of the large surface SH response at the SH photon energy of about 2ប = 4 eV, SH intensities from various Ti-O bonds on the surface were calculated. The result revealed that the zigzag chains consisting of bridging oxygen and neighboring sixfold coordinated titanium atoms on the top surface layer dominantly contribute to the SH response of the TiO 2 ͑110͒ surface.

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“…Moreover, assuming that the sodium atoms are at equal distances of three surface oxygen atoms leads for the EXAFS simulation to a relaxation of the TiO 2 surface. It is then possible to compare the sign of the displacements determined herein to the calculated and experimental values [18] found for the relaxation of the clean TiO 2 (1 1 0) surface. With respect to the moiety involving the sodium atom and its three oxygen neighbors, an increase of the sodium-titanium interatomic distance means an inward displacement of the corresponding titanium atom.…”

Section: Other Structural Modelsmentioning

confidence: 79%

“…With respect to the moiety involving the sodium atom and its three oxygen neighbors, an increase of the sodium-titanium interatomic distance means an inward displacement of the corresponding titanium atom. All previously published results [18,19] report a negative value of the relaxation of the pentagonal titanium which is ÔpushedÕ inside the bulk lattice, and an outward displacement of the sixfold coordinated titanium. This would lead to an increase of the Na-Ti(V) distance, and a decrease of the Na-Ti(VI) distance, not in line with the values derived from EXAFS shown in Tables 2 and 3.…”

Section: Other Structural Modelsmentioning

confidence: 91%