Local structure parameters through the fitting of XANES spectra using a multdimensional interpolation: application to the PdK-edge of Pd-diethynylbiphenyl polymer (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Local structure parameters through the fitting of XANES spectra using a multdimensional interpolation: application to the PdK-edge of Pd-diethynylbiphenyl polymer (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Smolentsev, G; Soldatov, AV; D'Acapito, F; Polzonetti, G; Fratoddi, I (2006)
  Local structure parameters through the fitting of XANES spectra using a multdimensional interpolation: application to the PdK-edge of Pd-diethynylbiphenyl polymer
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Smolentsev, G; Soldatov, AV; D'Acapito, F; Polzonetti, G; Fratoddi, I (literal)

Pagina inizio

• 759 (literal)

Pagina fine

• 766 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 18 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Rostov State Univ, Fac Phys, Rostov Na Donu 344090, Russia; INFM, OGG, ESRF, GILDA CRG, Grenoble, France; Univ Rome Tre, Dept Phys, Rome, Italy; Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy (literal)

Titolo

• Local structure parameters through the fitting of XANES spectra using a multdimensional interpolation: application to the PdK-edge of Pd-diethynylbiphenyl polymer (literal)

Abstract

• A new method of advanced quantitative analysis of x-ray absorption near edge structure (XANES) is described. The method is based on the fitting of experimental XANES data using multidimensional interpolation of the spectra as a function of the structural parameters and full multiple scattering calculations. Such an approach has several advantages in comparison with schemes that existed before, in particular a very small number of ab initio calculations, significant reduction of required computational time, and the possibility to see immediately the spectrum that corresponds to any set of structural parameters. A first application of the method to determine the parameters of the local geometry of a real system, namely Pd-diethynylbiphenyl, is reported. The procedure of polynomial construction is described in detail for this complex of palladium. The best-fit three-dimensional geometry obtained has the following bond distances: Pd-P 2.36 +/- 0.02 angstrom, Pd-C 2.06 +/- 0.02 angstrom and C-C 1.1 +/- 0.03 angstrom, in agreement with results of previous EXAFS studies. (literal)

Prodotto di

• Sviluppo di strumentazione e di metodologie sperimentali avanzate per lo studio delle proprieta strutturali dei materiali con raggi X da sincrotrone (MD.P04.007.001) (Modulo)

Insieme di parole chiave

• Keywords of "Local structure parameters through the fitting of XANES spectra using a multdimensional interpolation: application to the PdK-edge of Pd-diethynylbiphenyl polymer" (Insieme di parole chiave)

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Prodotto

• Sviluppo di strumentazione e di metodologie sperimentali avanzate per lo studio delle proprieta strutturali dei materiali con raggi X da sincrotrone (MD.P04.007.001) (Modulo)

Insieme di parole chiave di

• Keywords of "Local structure parameters through the fitting of XANES spectra using a multdimensional interpolation: application to the PdK-edge of Pd-diethynylbiphenyl polymer" (Insieme di parole chiave)