First-principle calculations of K-edge X-ray absorption spectra for small iron and nickel clusters

B. Wästberg; A. Rosén; D. E. Ellis

doi:10.1007/BF01398585

First-principle calculations of K-edge X-ray absorption spectra for small iron and nickel clusters

B. Wästberg^*, A. Rosén, D. E. Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe₂, Ni₂, and Ni₃ using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni₃. The calculated absorption spectra for both Fe₂ and Ni₂ predict a broad resonant structure at the threshold and weak 1 s transitions to unoccupied valence orbitals -5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni₃ appeared to be sensitive to the geometry of the clusters.

Original language	English (US)
Pages (from-to)	153-159
Number of pages	7
Journal	Zeitschrift für Physik D: Atoms, Molecules and Clusters
Volume	13
Issue number	2
DOIs	https://doi.org/10.1007/BF01398585
State	Published - Jun 1989

Keywords

31.20
36.40
78.70.D

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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10.1007/BF01398585

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title = "First-principle calculations of K-edge X-ray absorption spectra for small iron and nickel clusters",

abstract = "In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe2, Ni2, and Ni3 using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni3. The calculated absorption spectra for both Fe2 and Ni2 predict a broad resonant structure at the threshold and weak 1 s transitions to unoccupied valence orbitals -5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni3 appeared to be sensitive to the geometry of the clusters.",

keywords = "31.20, 36.40, 78.70.D",

author = "B. W{\"a}stberg and A. Ros{\'e}n and Ellis, {D. E.}",

year = "1989",

month = jun,

doi = "10.1007/BF01398585",

language = "English (US)",

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T1 - First-principle calculations of K-edge X-ray absorption spectra for small iron and nickel clusters

AU - Wästberg, B.

AU - Rosén, A.

AU - Ellis, D. E.

PY - 1989/6

Y1 - 1989/6

N2 - In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe2, Ni2, and Ni3 using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni3. The calculated absorption spectra for both Fe2 and Ni2 predict a broad resonant structure at the threshold and weak 1 s transitions to unoccupied valence orbitals -5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni3 appeared to be sensitive to the geometry of the clusters.

AB - In this study we present theoretical X-ray absorption near-edge spectra (XANES) evaluated for Fe2, Ni2, and Ni3 using a modified multiple-scattered wave procedure. The calculations were performed for different internuclear distances of the dimers and by varying the geometry from linear to equilateral triangular for Ni3. The calculated absorption spectra for both Fe2 and Ni2 predict a broad resonant structure at the threshold and weak 1 s transitions to unoccupied valence orbitals -5→0 eV giving a shoulder at the threshold. The resonance structure at the threshold of Ni3 appeared to be sensitive to the geometry of the clusters.

KW - 31.20

KW - 36.40

KW - 78.70.D

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DO - 10.1007/BF01398585

M3 - Article

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SN - 0178-7683

VL - 13

SP - 153

EP - 159

JO - Zeitschrift für Physik D: Atoms, Molecules and Clusters

JF - Zeitschrift für Physik D: Atoms, Molecules and Clusters

IS - 2

ER -

First-principle calculations of K-edge X-ray absorption spectra for small iron and nickel clusters

Abstract

Keywords

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