Coordination octahedron distortion effect on x-ray absorption fine structures of titanium in the rutile titanium dioxide

Jeanne-Rose, Valérie; Poumellec, Bertrand

doi:10.1088/0953-8984/11/4/020

Cited by 9 publications

(14 citation statements)

References 38 publications

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“…The analogy is nevertheless only a qualitative one -larger ∆P DOS for ε c is stronger than the D resonance for ε a, and yet the exact position of the O ax atom affects more the D spectral peak at ε c than the C peak at ε a polarization. 35 On the other hand, the total probability densityP (j) is larger at the D peak energy than at the C peak for both oxygens, reflecting correctly the greater sensitivity of the D peak to their positions.…”

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 73%

“…The equatorial oxygen O eq was found to influence both the C and the D peaks for both polarizations, the effect being significantly stronger on D than on C and for the ε c polarization than for the ε a polarization. 35 A counterpart to this effect can be found in the PEPD: A distinct peak in ∆P (j) DOS around O eq can be found at D and a mild feature at C for both polarizations; the D peak in ∆P (j) DOS is higher for the ε c than for the ε a polarization.…”

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 90%

“…When the position of the axial oxygen O ax varies, the calculated ε a XANES is drastically altered at the D peak and not so much at the C peak, while the ε c spectrum is changed at the C peak only. 35 A brief look at the O ax curves in Fig. 2 reveals that the largest ∆P (j) DOS around the O ax atom is at the D peak for the ε a spectrum and at the C peak for the ε c case.…”

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 97%

“…2, theoretical polarized Ti K edge XANES of TiO 2 is shown together with corresponding P (j) , ∆P (j) ato , and ∆P (j) DOS curves for the central Ti and its nearest neighbors. In order to connect with Jeanne-Rose and Poumellec, 35 we consider a cluster of 25 atoms. The notation of spectral peaks C, D, E 1 , E 2 and E 3 is taken from Ref.…”

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 99%

“…The notation of spectral peaks C, D, E 1 , E 2 and E 3 is taken from Ref. 35, too. The ad-hoc Fermi energy would be around 10 eV in the energy scale of Fig.…”

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 99%

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Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Šipr

2002

Phys. Rev. B

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Interpretation of x-ray absorption near-edge structure (XANES) experiments is often done via analyzing the role of particular atoms in the formation of specific peaks in the calculated spectrum. Typically, this is achieved by calculating the spectrum for a series of trial structures where various atoms are moved and/or removed. A more quantitative approach is presented here, based on comparing the probabilities that a XANES photoelectron of a given energy can be found near particular atoms. Such a photoelectron probability density can be consistently defined as a sum over squares of wave functions which describe participating photoelectron diffraction processes, weighted by their normalized cross sections. A fine structure in the energy dependence of these probabilities can be extracted and compared to XANES spectrum. As an illustration of this novel technique, we analyze the photoelectron probability density at the Ti K pre-edge of TiS 2 and at the Ti K edge of rutile TiO 2 .To be published in Physical Review B, tentatively scheduled for 15 May 2002 issue. 78.70.Dm

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Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 73%

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 90%

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 97%

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 99%

“…The notation of spectral peaks C, D, E 1 , E 2 and E 3 is taken from Ref. 35, too. The ad-hoc Fermi energy would be around 10 eV in the energy scale of Fig.…”

Section: B Ti K Edge Xanes Of Rutile Tiomentioning

confidence: 99%

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Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Šipr

2002

Phys. Rev. B

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Comparison of Size-Dependent Structural and Electronic Properties of Anatase and Rutile Nanoparticles

Luca

2009

J. Phys. Chem. C

106

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Size-dependent variations in the electronic and structural properties of anatase and rutile nanoparticles have been compared. The anatase nanoparticles of the present study were prepared by hydrothermal ripening of an anatase sol and had diameters in the range 2−130 nm whereas the rutile nanoparticles were prepared by calcination of sol−gel derived rutile and had diameters in the range 3.6−60 nm. The hydrothermally ripened anatase nanoparticles had similar surface structures as deduced from the XANES as previously reported sol−gel anatase materials prepared through calcination (Luca et al., J. Phys. Chem. B 1998, 102, 10650). The optical band gap (E g) of the anatase nanoparticles as deduced from their electronic absorption spectra showed some variation with size but E g was not a smooth function of crystallite size, as would be dictated by the effective mass model for both types of anatase nanoparticles. In distinct contrast to the anatase nanoparticles, rutile nanoparticles showed a smooth size dependent variation in optical band gap in line with the dictates of the effective mass model. However, the XANES of the rutile nanoparticles was not dependent on size as it was for both the calcined and hydrothermally ripened anatase materials where the pre-edge XANES and EXAFS revealed a high concentration of distorted surface atoms with reduced coordination. The results suggest that sol−gel anatase nanoparticles consist of a core−shell structure in which the core is bulk-like and the shell interphase is less ordered with a high degree of Ti under-saturation. On the other hand, if such an interphase region was present at all in rutile nanoparticles, it was so thin as to avoid detection by XANES. The unique surface structure of anatase nanoparticles derived from sol−gel preparation methods is probably responsible for the lack of a clear quantum confinement effect.

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Ab initiox-ray absorption near-edge structure study of Ti K-edge in rutile

Chaboy¹,

Nakajima²,

Tezuka³

2007

J. Phys.: Condens. Matter

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This work reports a theoretical x-ray absorption near-edge structure (XANES) spectroscopy study at the Ti K-edge in TiO(2) rutile. We present detailed ab initio computations of the Ti K-edge XANES spectrum performed within the multiple-scattering framework. An extensive discussion is presented concerning the size of the cluster needed to reproduce the experimental spectrum, especially regarding the split main absorption line. In addition, the role of the exchange and correlation potential (ECP) in reproducing all the experimental XANES features is discussed. The best agreement between experimental data and computations is obtained by using real ECP potentials, i.e. the energy-dependent Dirac-Hara exchange potential, or by using only the real part of the energy-dependent Hedin-Lundqvist complex potential, together with an additional imaginary constant to account for the core-hole lifetime and the experimental resolution. The addition of the imaginary part of the HL potential worsens the agreement between the experimental and calculated spectra, indicating the failure of the complex part of the Hedin-Lundqvist ECP in accounting for the electron damping in these systems.

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Coordination octahedron distortion effect on x-ray absorption fine structures of titanium in the rutile titanium dioxide

Cited by 9 publications

References 38 publications

Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Comparison of Size-Dependent Structural and Electronic Properties of Anatase and Rutile Nanoparticles

Ab initiox-ray absorption near-edge structure study of Ti K-edge in rutile

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