Molecular effects on inner-shell lifetimes: Possible test of the one-center model of Auger decay

Coville, M.; Td, Thomas

doi:10.1103/physreva.43.6053

Cited by 145 publications

(86 citation statements)

References 18 publications

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“…For the optical potential we take the Hedin-Lundqvist (HL) form [18] whose energydependent imaginary part accounts for damping effects through plasmon loss, with an additional constant imaginary potential accounting for the finite core-hole lifetime and leading to Lorentzian broadening. The lifetime broadening is 0.1 eV [19,20] for C K-edge and 0.15 eV for O K-edge [20,21], but in case of graphene, the value 0.2 eV was also reported [22,23]. In order to better see the spectral fine structure at high energy, the imaginary part of the HL potential has been omitted in a few cases (Figs.…”

Section: Computational Detailsmentioning

confidence: 99%

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Krüger

Natoli

et al. 2015

Phys. Rev. B

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X-ray absorption near edge structure (XANES) of graphene, graphene oxide and diamond are studied by the recently developed real-space full potential multiple scattering (FPMS) theory with space-filling cells. It is shown how accurate potentials for FPMS can be generated from self-consistent charge densities obtained with other schemes, especially the projector augmented wave method. Compared to standard multiple scattering calculations in the muffin-tin approximation, FPMS gives much better agreement with experiment. The effects of various structural modifications on the graphene spectra are well reproduced. (1) Stacking of graphene layers increases the peak intensity in the higher energy region. (2) The spectrum of the C atom located at the edge of graphene sheet shows a prominent pre-edge structure. (3) Adsorption of oxygen gives rise to the so-called interlayer-state peak. Moreover, O K-edge spectra of graphene oxide are calculated for three types of bonding, C-OH, C-O-C and C-O, and the proportions of these bondings at 800 • C are deduced by fitting them to the experimental spectrum.

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Section: Computational Detailsmentioning

confidence: 99%

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Krüger

Natoli

et al. 2015

Phys. Rev. B

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“…Due to the strong localization of the hole φ 1s , we further assume that the two-electron integrals in Eq. (4) are dominated by those parts of the valence electron wave functions φ v (r) and φ v (r) which are close to the core hole φ 1s , 27,28 whereas the contribution of the remaining part of these orbitals to M vv is assumed to be small.…”

Section: Resultsmentioning

confidence: 99%

“…28 If this scenario holds true, the total decay rate of a core shell vacancy should be proportional to the number of possible combinations of creating two holes in the valence electrons that occupy the atomic orbitals of the central atom. To test this idea, we estimated the number of valence electrons n val from the Mulliken population on that atom from the CI wave function for the single or double core ionized state, respectively.…”

Section: Resultsmentioning

confidence: 99%

Core hole screening and decay rates of double core ionized first row hydrides

Inhester

Groenhof

Grubmüller

2013

The Journal of Chemical Physics

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Because of the high intensity, X-ray free electron lasers allow one to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially determines the evolution of radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay in hydrides of first row elements after single and double core ionization by quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of double K-shell vacancies were found to be systematically larger than those for the respective single K-shell vacancies, markedly exceeding the expected factor of two. This enhancement is attributed to the screening effects induced by the core hole. We propose a simple model, which is able to predict core hole decay rates in molecules with low Z elements based on the electron density in the vicinity of the core hole.

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“…Further, it was reported that photo-ionization cross sections of several molecules such as CO 2 and C 3 H 6 almost equal to the sum of the cross sections for the constituent atoms in this x-ray energy region (Henke et al, 1993, Hatano, 1999. Coville and Thomas calculated the lifetimes due to Auger processes (~ 1/A a ) of singly inner-shell ionized atoms of 14 molecules containing C, N, O and compared them with those of the isolated atoms (Coville & Thomas, 1991). They showed that the lifetimes of singly inner-shell ionized atoms of the molecules are 0.6 to 0.85 times shorter than that of the isolated atom.…”

Section: Atomic Processesmentioning

confidence: 99%

The Interaction of High Brightness X-Rays with Clusters or Bio-Molecules

Moribayashi¹

2012

X-Ray Spectroscopy

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Molecular effects on inner-shell lifetimes: Possible test of the one-center model of Auger decay

Cited by 145 publications

References 18 publications

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Core hole screening and decay rates of double core ionized first row hydrides

The Interaction of High Brightness X-Rays with Clusters or Bio-Molecules

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