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

B. Wästberg*, A. Rosén, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-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 languageEnglish (US)
Pages (from-to)153-159
Number of pages7
JournalZeitschrift für Physik D: Atoms, Molecules and Clusters
Volume13
Issue number2
DOIs
StatePublished - Jun 1 1989

Keywords

  • 31.20
  • 36.40
  • 78.70.D

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Fingerprint Dive into the research topics of 'First-principle calculations of K-edge X-ray absorption spectra for small iron and nickel clusters'. Together they form a unique fingerprint.

Cite this