X‐Ray Spectroscopic Signatures of the Extended Corona of FK Comae

2008 ◽  
Vol 679 (2) ◽  
pp. 1522-1530 ◽  
Author(s):  
Jeremy J. Drake ◽  
Sun Mi Chung ◽  
Vinay Kashyap ◽  
Heidi Korhonen ◽  
Adriaan Van Ballegooijen ◽  
...  
2018 ◽  
Vol 72 (7) ◽  
pp. 1057-1068 ◽  
Author(s):  
Shawn C. Averett ◽  
Steven K. Stanley ◽  
Joshua J. Hanson ◽  
Stacey J. Smith ◽  
James E. Patterson

High-density polyethylene (HDPE) has been extensively studied, both as a model for semi-crystalline polymers and because of its own industrial utility. During cold drawing, crystalline regions of HDPE are known to break up and align with the direction of tensile load. Structural changes due to deformation should also manifest at the surface of the polymer, but until now, a detailed molecular understanding of how the surface responds to mechanical deformation has been lacking. This work establishes a precedent for using vibrational sum-frequency generation (VSFG) spectroscopy to investigate changes in the molecular-level structure of the surface of HDPE after cold drawing. X-ray diffraction (XRD) was used to confirm that the observed surface behavior corresponds to the expected bulk response. Before tensile loading, the VSFG spectra indicate that there is significant variability in the surface structure and tilt of the methylene groups away from the surface normal. After deformation, the VSFG spectroscopic signatures are notably different. These changes suggest that hydrocarbon chains at the surface of visibly necked HDPE are aligned with the direction of loading, while the associated methylene groups are oriented with the local C2 v symmetry axis roughly parallel to the surface normal. Small amounts of unaltered material are also found at the surface of necked HDPE, with the relative amount of unaltered material decreasing as the amount of deformation increases. Aspects of the nonresonant SFG response in the transition zone between necked and undeformed polymer provide additional insight into the deformation process and may provide the first indication of mechanical deformation. Nonlinear surface spectroscopy can thus be used as a noninvasive and nondestructive tool to probe the stress history of a HPDE sample in situations where X-ray techniques are not available or not applicable. Vibrational sum-frequency generation thus has great potential as a platform for material state awareness (MSA) and should be considered as part of a broader suite of tools for such applications.


2001 ◽  
Vol 560 (2) ◽  
pp. 644-651 ◽  
Author(s):  
Yuexing Li ◽  
Ming F. Gu ◽  
Steven M. Kahn

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 817
Author(s):  
Marco Moretti Sala ◽  
Marco Salluzzo ◽  
Matteo Minola ◽  
Gabriella Maria De Luca ◽  
Greta Dellea ◽  
...  

Epitaxial films of high critical temperature ( T c ) cuprate superconductors preserve their transport properties even when their thickness is reduced to a few nanometers. However, when approaching the single crystalline unit cell (u.c.) of thickness, T c decreases and eventually, superconductivity is lost. Strain originating from the mismatch with the substrate, electronic reconstruction at the interface and alteration of the chemical composition and of doping can be the cause of such changes. Here, we use resonant inelastic x-ray scattering at the Cu L 3 edge to study the crystal field and spin excitations of NdBa 2 Cu 3 O 7 − x ultrathin films grown on SrTiO 3 , comparing 1, 2 and 80 u.c.-thick samples. We find that even at extremely low thicknesses, the strength of the in-plane superexchange interaction is mostly preserved, with just a slight decrease in the 1 u.c. with respect to the 80 u.c.-thick sample. We also observe spectroscopic signatures for a decrease of the hole-doping at low thickness, consistent with the expansion of the c-axis lattice parameter and oxygen deficiency in the chains of the first unit cell, determined by high-resolution transmission microscopy and x-ray diffraction.


2018 ◽  
Vol 25 (5) ◽  
pp. 1600-1608 ◽  
Author(s):  
Kaili Zhang ◽  
Gregory S. Girolami ◽  
Josh Vura-Weis

Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of excited-state spectra. In this article, theCTM4XASsoftware package is extended to simulateM2,3- andL2,3-edge spectra for the excited states of first-row transition metals and also interpret CTM eigenfunctions in terms of Russell–Saunders term symbols. These new programs are used to reinterpret the recently reported excited-stateM2,3-edge difference spectra of photogenerated ferrocenium cations and to propose alternative assignments for the electronic state of these cations responsible for the spectroscopic features. These new programs were also used to model theL2,3-edge spectra of FeIIcompounds during nuclear relaxation following photoinduced spin crossover and to propose spectroscopic signatures for their vibrationally hot states.


2019 ◽  
Author(s):  
Basmah H. Allehyani ◽  
Walid I. Hassan ◽  
Saadullah Aziz ◽  
Rifaat H. Hilal ◽  
Oliver Kühn ◽  
...  

<p>The X-ray spectroscopic signatures of solvated Co<sup>2+</sup> ions mimicking the aqueous solution of CoCl<sub>2</sub> are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H<sub>2</sub>O)<sub>6</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>, and tetrahedral, [Co(H<sub>2</sub>O)<sub>4</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>,coordination. X-ray absorption spectra show distinct differences in the L<sub>3</sub> band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.</p><p><br></p>


2020 ◽  
Author(s):  
Basmah H. Allehyani ◽  
Walid I. Hassan ◽  
Saadullah Aziz ◽  
Rifaat H. Hilal ◽  
Oliver Kühn ◽  
...  

<p>The X-ray spectroscopic signatures of solvated Co<sup>2+</sup> ions mimicking the aqueous solution of CoCl<sub>2</sub> are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H<sub>2</sub>O)<sub>6</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>, and tetrahedral, [Co(H<sub>2</sub>O)<sub>4</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>,coordination. X-ray absorption spectra show distinct differences in the L<sub>3</sub> band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.</p><p><br></p>


2020 ◽  
Vol 906 (1) ◽  
pp. 14
Author(s):  
M. Dehghanian ◽  
G. J. Ferland ◽  
B. M. Peterson ◽  
G. A. Kriss ◽  
K. T. Korista ◽  
...  

2007 ◽  
Vol 14 (2) ◽  
pp. 022703 ◽  
Author(s):  
B. H. Failor ◽  
H. M. Sze ◽  
J. W. Banister ◽  
J. S. Levine ◽  
N. Qi ◽  
...  

2020 ◽  
Author(s):  
Basmah H. Allehyani ◽  
Walid I. Hassan ◽  
Saadullah Aziz ◽  
Rifaat H. Hilal ◽  
Oliver Kühn ◽  
...  

<p>The X-ray spectroscopic signatures of solvated Co<sup>2+</sup> ions mimicking the aqueous solution of CoCl<sub>2</sub> are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H<sub>2</sub>O)<sub>6</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>, and tetrahedral, [Co(H<sub>2</sub>O)<sub>4</sub><sub>-</sub><sub>x</sub>Cl<sub>x</sub>]<sup>(2</sup><sup>-</sup><sup>x)+</sup>,coordination. X-ray absorption spectra show distinct differences in the L<sub>3</sub> band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.</p><p><br></p>


2017 ◽  
Vol 5 (12) ◽  
pp. 5737-5749 ◽  
Author(s):  
S. P. Huber ◽  
E. Gullikson ◽  
J. Meyer-Ilse ◽  
C. D. Frye ◽  
J. H. Edgar ◽  
...  

Defect populations in B12P2 samples are analyzed through spectroscopic fingerprinting, by simulating the X-ray spectroscopic signatures of crystallographic point defects from first-principles within the density functional theory framework.


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