Issue 21, 2010
From the journal:

Physical Chemistry Chemical Physics

First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

Delphine Cabaret,*a   Amélie Bordage,ab   Amélie Juhin,ac   Mounir Arfaouia  and  Emilie Gaudryad  

* Corresponding authors

a Institut de Minéralogie et Physique des Milieux Condensés, UMR 7590 CNRS, Université Pierre et Marie Curie, Université Paris Diderot, IPGP, IRD, 140 rue de Lourmel, 75015 Paris, France
E-mail: delphine.cabaret@impmc.upmc.fr

b Laboratoire des géomatériaux et géologie de l’ingénieur, Université Paris EST, EA 4119, 5 Bd Descartes, Champs sur Marne, 77454 Noisy-Champs cedex 2, France

c Inorganic Chemistry and Catalysis, Utrecht University, Sorbonnelaan 16, 3584 CA Utrecht, The Netherlands

d Ecole des Mines de Nancy, CS 14234 Parc de Saurupt, 54042 Nancy cedex, France

Abstract

We first present an extended introduction of the various methods used to extract electronic and structural information from the K pre-edge X-ray absorption spectra of 3d transition metal ions. The K pre-edge structure is then modelled for a selection of 3d transition metal compounds and analyzed using first-principles calculations based on the density functional theory (DFT) in the local density approximation (LDA). The selected compounds under study are presented in an ascending order of electronic structure complexity, starting with the Ti K-edge of rutile and anatase, and finishing with the Fe K-edge of the cyanomet-myoglobin. In most cases, the calculations are compared to polarized experimental spectra. It is shown that DFT-LDA methods enable us to reproduce satisfactorily the experimental features and to understand the nature of the electronic transitions involved in the pre-edge region. The limiting aspects of such methods in modelling the core–hole electron interaction and the 3d electron–electron repulsion are also pointed out.

Graphical abstract: First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

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Article information

DOI
https://doi.org/10.1039/B926499J
Article type
Paper
Submitted
15 Dec 2009
Accepted
31 Mar 2010
First published
29 Apr 2010

Phys. Chem. Chem. Phys., 2010,12, 5619-5633

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First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

D. Cabaret, A. Bordage, A. Juhin, M. Arfaoui and E. Gaudry, Phys. Chem. Chem. Phys., 2010, 12, 5619 DOI: 10.1039/B926499J

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