Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene

Sakko, Arto; Hakala, M.; Soininen, J. A.; Hämäläinen, K.

doi:10.1103/physrevb.76.205115

Cited by 22 publications

(27 citation statements)

References 49 publications

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“…Such a shift, on the order of 1.3 eV, is typical in DFT calculations of NEXAFS spectra using the TPA approximation. 34 After this rigid energy shift, a strikingly good agreement is observed between theory and experiment. An unambiguous correspondence between the spectral features in experiment and calculations provides detailed understanding of the electronic structure of our molecules.…”

Section: Resultssupporting

confidence: 54%

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Inversed linear dichroism in FK-edge NEXAFS spectra of fluorinated planar aromatic molecules

et al. 2012

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The symmetry and energy distribution of unoccupied molecular orbitals is addressed in this work by means of NEXAFS and density functional theory calculations for planar, fluorinated organic semiconductors (perfluorinated copper phthalocyanines and perfluoropentacene). We demonstrate how molecular orbitals with significant density of states on the fluorine atoms show different symmetry from those mainly located on C and N atoms. As a result, the angle-dependent linear dichroism in NEXAFS F K-edge spectra is inversed with respect to that in the C and N K-edges. In addition, the significant overlap in energy of π * and σ * orbitals throughout the F K-edge spectrum hampers its use for analysis of molecular orientations from angle-dependent NEXAFS measurements.

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Section: Resultssupporting

confidence: 54%

“…The spectra were calculated within the framework presented in Ref. 34, using the transition potential approximation (TPA). 21 Triple-ζ plus valence polarization-type basis sets were used for all the nonexcited atoms.…”

Section: Methodsmentioning

confidence: 99%

Inversed linear dichroism in FK-edge NEXAFS spectra of fluorinated planar aromatic molecules

et al. 2012

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“…[125] In contrast to Ref. [125] in which l max = 2, ERKALE has no limitation to the order of truncation of the expansion in Eq. (44).…”

Section: Core Electron Excitationsmentioning

confidence: 99%

“…[122,123] The same approach is also available in, for example, the StoBe-deMon, [124] CP2K, [37,38] and the GPAW [15] codes for modeling XAS. Although XRS spectra have been computed with TP in Gaussian basis sets before [125] using a postanalysis tool to StoBe-deMon, ERKALE is to our knowledge the first published code to perform this task as a standard feature. We note that XAS/XRS can also be computed using the BetheSalpeter equation, [126] for example, with the OCEAN code, [127] or in the real-space multiple scattering approach [120,128,129] with the FEFF code.…”

Section: Core Electron Excitationsmentioning

confidence: 99%

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ERKALE—A flexible program package for X‐ray properties of atoms and molecules

et al. 2012

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ERKALE is a novel software program for computing X-ray properties, such as ground-state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree-Fock or density-functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange-correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes.

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X-ray Raman Scattering: A Hard X-ray Probe of Complex Organic Systems

et al. 2022

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This paper provides a review of the characterization of organic systems via X‑ray Raman scattering (XRS) and a step-by-step guidance for its application. We present the fundamentals of XRS required to use the technique and discuss the main parameters of the experimental set-ups to optimize spectral and spatial resolution while maximizing signal-to-background ratio. We review applications that target the analysis of mixtures of organic compounds, the identification of minor spectral features, and the spatial discrimination in heterogeneous systems. We discuss the recent development of the direct tomography technique, which utilizes the XRS process as a contrast mechanism for assessing the three-dimensional spatially resolved carbon chemistry of complex organic materials. We conclude by exposing the current limitations and provide an outlook on how to overcome some of the existing challenges and advance future developments and applications of this powerful technique for complex organic systems.

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Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene

Cited by 22 publications

References 49 publications

Inversed linear dichroism in FK-edge NEXAFS spectra of fluorinated planar aromatic molecules

Inversed linear dichroism in FK-edge NEXAFS spectra of fluorinated planar aromatic molecules

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

X-ray Raman Scattering: A Hard X-ray Probe of Complex Organic Systems

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