X-Ray Spectra and Chemical Binding

Meisel, A.; Leonhardt, G.; Szargan, R.

doi:10.1007/978-3-642-82262-9

Cited by 160 publications

(93 citation statements)

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“…For comparison, the spectra of MnO 2 and Mn metal are also shown. The core→core region of the spectra contains a main K␤ 1,3 peak that is primarily a 3p→1s transition, along with a low energy tail that has been labeled K␤Ј. The difference in energy is reasonably well explained by a 3p -3d final state exchange interaction.…”

Section: Resultsmentioning

confidence: 86%

“…1 However, chemical effects on XRF have been known for many years, 2 and they have been often used as a probe of chemical bonding. 3 With modern high intensity synchrotron radiation sources and improved analyzer instrumentation, 4 spectra can now be obtained on dilute systems such as metalloproteins. 5 The largest chemical effects involve valence→core x-ray transitions, which carry information about the occupancy and symmetry of the orbitals involved in chemical bonding.…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

Bergmann

Bendix

Glatzel

et al. 2002

The Journal of Chemical Physics

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High resolution x-ray fluorescence spectra have been recorded for emission in different directions from a single crystal of the compound ͓Rh͑en͒ 3 ͔͓Mn͑N͒͑CN͒ 5 ͔•H 2 O. The spectra are interpreted by comparison with density functional theory ͑DFT͒ electronic structure calculations. The K␤Љ line, which is strongly polarized along the Mn-N axis, can be viewed as an N(2s)→Mn(1s) transition, and the angular dependence is understood within the dipole approximation. The so-called K␤ 2,5 region has numerous contributions but is dominated by Mn(4p) and C(2s)→Mn(1s) transitions. Transition energy splittings are found in agreement with those of calculated occupied molecular orbitals to within 1 eV. Computed relative transition probabilities reproduce experimentally observed trends.

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Section: Resultsmentioning

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

Bergmann

Bendix

Glatzel

et al. 2002

The Journal of Chemical Physics

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“…It was found that the width of the KR 1 line depends on the spin state; 18 however, deviations from this behavior were also observed. 19 Nevertheless, a systematic theoretical work concluded that the KR spectra encompass spinpolarized information.…”

Section: Introductionmentioning

confidence: 99%

Probing the 3d Spin Momentum with X-ray Emission Spectroscopy: The Case of Molecular-Spin Transitions

et al. 2006

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We report X-ray emission spectra of Fe III , Fe II , and Co II spin-crossover compounds in their high-spin and low-spin forms. It is shown that all X-ray emission features are sensitive to the spin state. Variations of the K and the KR emission line shapes, which are in agreement with theory, can be used as quantitative probes of the spin state; it is suggested that with appropriate reference experiments one can extract the spin momentum for a general case. Resonant X-ray emission spectra unveil details of the redistribution of electrons on the 3d levels associated with the spin-state change by revealing features at the X-ray absorption preedge not accessible through standard absorption measurements.

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“…The spin selectivity of the K␤ emission line has been explained with the exchange interaction between the unpaired spin-up electrons in the 3d state and the net 3p electron spin after transition of a 3p electron to the 1s state. [13][14][15][16] Since the energy difference between the two emission lines, the width of the K␤ 1,3 line, and the intensity of the K␤Ј line depend on the number of spin-up electrons in the 3d state, the 1s3p HRXE spectra are sensitive to the oxidation state of iron ͑see and Fe 3+ emission lines overlap, it is not possible to extract "pure" site-selective spectra with the available energy resolution. The A and B XANES spectra are plotted in Fig.…”

Section: Hrxe Spectra and Rixs Mapmentioning

confidence: 99%

Site-selective investigation of site symmetry and site occupation of iron in Fe-doped lithium niobate crystals

Vitova

Hormes

Falk

et al. 2009

Journal of Applied Physics

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Lithium niobate ͑LN͒ crystals, in particular after strong oxidation, are of great relevance for applications in photorefraction and nonlinear optics. Crystals doped with 2 or 4 wt % of iron are studied by extended x-ray absorption fine structure spectroscopy. The Fe atoms are observed to be sixfold coordinated by oxygen atoms and incorporated into the Li site. No evidence for formation of iron oxide clusters is found. In situ x-ray absorption spectroscopy measurements of the thermoelectric oxidation of a LN:Fe 2 wt % crystal and the analyses of the partially site-selective x-ray absorption near edge structure spectra of a LN:Fe 4 wt % crystal provide site-selective structural information. We found that the Fe 2+ and Fe 3+ sites have the same site symmetries and positions in the LN matrix, i.e., the Fe 2+ and Fe 3+ atoms are both octahedrally coordinated by six oxygen atoms and both occupy the Li site.

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X-Ray Spectra and Chemical Binding

Cited by 160 publications

References 0 publications

Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

Anisotropic valence→core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]⋅H2O single crystal: Experimental results and density functional calculations

Probing the 3d Spin Momentum with X-ray Emission Spectroscopy: The Case of Molecular-Spin Transitions

Site-selective investigation of site symmetry and site occupation of iron in Fe-doped lithium niobate crystals

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