Artículo
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
Autor/es | Merkling, Patrick J.
Muñoz Páez, Adela Rodríguez Pappalardo, Rafael Sánchez Marcos, Enrique |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2001 |
Fecha de depósito | 2016-10-24 |
Publicado en |
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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 ... 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. |
Agencias financiadoras | Dirección General de Investigación Científica y Técnica (DGICYT). España |
Identificador del proyecto | IFD97-1188 |
Cita | Merkling, P.J., Muñoz Páez, A., Rodríguez Pappalardo, 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. |
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