Nuclear dynamics in the core-excited state of aqueous ammonia probed by resonant inelastic soft x-ray scattering

Weinhardt, L.; Weigand, Markus; Fuchs, O.; Bär, Marcus; Blum, Monika; Denlinger, Jonathan D.; Yang, Wanli; Umbach, E.; Heske, Clemens

doi:10.1103/physrevb.84.104202

Cited by 41 publications

(52 citation statements)

References 28 publications

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“…In order to achieve soft X‐ray measurements of samples under ambient condition, either the detector system is modified to be tolerant of real world conditions, e.g., AP‐PES as discussed above, or a soft X‐ray transparent window is used to separate the sample environment from the soft X‐ray UHV chamber. Many progress have been made on designing and manufacturing different in‐situ cells for use in synchrotron based SXS …”

Section: Soft X‐ray Absorption Non‐resonant and Resonant Emission Spmentioning

confidence: 99%

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Recent Progress on Synchrotron‐Based In‐Situ Soft X‐ray Spectroscopy for Energy Materials

2014

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Soft X-ray spectroscopy (SXS) techniques such as photoelectron spectroscopy, soft X-ray absorption spectroscopy and X-ray emission spectroscopy are efficient and direct tools to probe electronic structures of materials. Traditionally, these surface sensitive soft X-ray techniques that detect electrons or photons require high vacuum to operate. Many recent in situ instrument developments of these techniques have overcome this vacuum barrier. One can now study many materials and model devices under near ambient, semi-realistic, and operando conditions. Further developments of integrating the realistic sample environments with efficient and high resolution detection methods, particularly at the high brightness synchrotron light sources, are making SXS an important tool for the energy research community. In this progress report, we briefly describe the basic concept of several SXS techniques and discuss recent development of SXS instruments. We then present several recent studies, mostly in situ SXS experiments, on energy materials and devices. Using these studies, we would like to highlight that the integration of SXS and in situ environments can provide in-depth insight of material's functionality and help researchers in new energy material developments. The remaining challenges and critical research directions are discussed at the end.

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Section: Soft X‐ray Absorption Non‐resonant and Resonant Emission Spmentioning

confidence: 99%

“…The PIPO spectroscopy has been realized for studying gas, liquid, as well as gas/solid and liquid/solid interface. These recent progresses on soft X‐ray in situ cells have enabled new experiments for studying energy materials under real‐world conditions …”

Section: Soft X‐ray Absorption Non‐resonant and Resonant Emission Spmentioning

confidence: 99%

Recent Progress on Synchrotron‐Based In‐Situ Soft X‐ray Spectroscopy for Energy Materials

2014

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“…Compared to the ionized molecule with a main peak of ~1.00 eV FWHM (Figure 7 c), top), the peak width for the excited neutral molecule is increased by 35 % to a value of ~1.35 eV FWHM. An explanation for this shoulder has been given in the aforementioned study of Weinhardt et al [26] on an aqueous solution of ammonia. The authors relate the low energy shoulder to an energy loss of the emitted photon to a proton during an ultrafast dissociation process, i.e.…”

Section: Ii2 Thiourea Acetamide and Dimethylureamentioning

confidence: 99%

“…the full width at half maximum (FWHM) of the peak is ~1.30 eV in the RIXS spectra compared to ~0.90 eV in the XE spectra. In the study of Weinhardt et al [26] where N K-edge RIXS measurements were performed on ammonia a similar shoulder is associated to an ultrafast hydrogen dissociation process when the excited N 1s electron occupies the LUMO. This is discussed in detail at the end of section II.2.…”

Section: Ii1 Ureamentioning

confidence: 99%

Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X‐Ray–TD‐DFT Approach

Tesch

Golnak

Ehrhard

et al. 2016

Chemistry A European J

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Soft X-ray emission, absorption, and resonant inelastic scattering experiments have been conducted at the nitrogen K-edge of urea and its derivatives in aqueous solutions and compared with density functional theory and time-dependent density functional theory calculations. This comprehensive study provides detailed information on the occupied and unoccupied molecular orbitals of urea, thiourea, acetamide, dimethylurea and biuret at valence levels. By identifying the electronic transitions that contribute to the experimental spectral features the energy gap between the highest occupied and the lowest unoccupied molecular orbital of each molecule is determined. Moreover, a theoretical approach is introduced to simulate resonant inelastic X-ray scattering spectra by adding an extra electron to the lowest unoccupied molecular orbital mimicking the real initial state of the core electron absorption before the subsequent relaxation process.

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“…In the first, liquids, both H 2 O [59] and aqueous NH 3 [60, 61], have been investigated using ab initio molecular dynamics simulations. Briefly a 1 s core-hole is created on the absorbing atom (O or N) and the excited electron can either be included or removed from the system entirely, representing near-edge RIXS and non-resonant XES, respectively.…”

Section: Discussionmentioning

confidence: 99%

Resonant x-ray emission of hexagonal boron nitride

et al. 2017

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The electronic structure of hexagonal boron nitride (h-BN) is explored using measurements of x-ray absorption and resonant inelastic x-ray scattering (RIXS) at the nitrogen K edge (1s) in tandem with calculations using many-body perturbation theory within the GW and Bethe-Salpeter equation (BSE) approximations. Our calculations include the effects of lattice disorder from phonons activated thermally and from zero point energy. They highlight the influence of disorder on near-edge x-ray spectra.

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Nuclear dynamics in the core-excited state of aqueous ammonia probed by resonant inelastic soft x-ray scattering

Cited by 41 publications

References 28 publications

Recent Progress on Synchrotron‐Based In‐Situ Soft X‐ray Spectroscopy for Energy Materials

Recent Progress on Synchrotron‐Based In‐Situ Soft X‐ray Spectroscopy for Energy Materials

Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X‐Ray–TD‐DFT Approach

Resonant x-ray emission of hexagonal boron nitride

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