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Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems

Opened Access Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems

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Autor: Merkling, Patrick J.
Muñoz Páez, Adela
Pappalardo, Rafael R.
Sánchez Marcos, Enrique
Departamento: Universidad de Sevilla. Departamento de Química Física
Fecha: 2001
Publicado en: Physical Review B - Condensed Matter and Materials Physics, 64 (9), 922011-922014.
Tipo de documento: Artículo
Resumen: Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding to a system in a condensed medium lacking long-range order. The influence of the different geometries on the spectrum is studied. The results obtained indicate that the reproduction of the features of the XANES spectrum requires a good sampling of geometrical arrangements. As a test case, an aqueous solution of Cr(H2O)6 3+ was selected, since its simulation reproduces well structural results. The contribution of the second hydration shell on the shape of the spectrum was determined.
Cita: Merkling, P.J., Muñoz Páez, A., Pappalardo, R.R. y Sánchez Marcos, E. (2001). Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems. Physical Review B - Condensed Matter and Materials Physics, 64 (9), 922011-922014.
Tamaño: 44.81Kb
Formato: PDF

URI: http://hdl.handle.net/11441/48024

DOI: http://dx.doi.org/10.1103/PhysRevB.64.092201

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