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

Type
Label
  • Local structure parameters through the fitting of XANES spectra using a multidimensional interpolation: application to the Pd K-edge of Pd-diethynylbiphenyl polymer (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/0953-8984/18/3/001 (literal)
Alternative label
  • GSmolentsev,AVSoldatov,FD'Acapito, GPolzonetti, IFratoddi (2006)
    Local structure parameters through the fitting of XANES spectra using a multidimensional interpolation: application to the Pd K-edge of Pd-diethynylbiphenyl polymer
    in Journal of physics. Condensed matter (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • GSmolentsev,AVSoldatov,FD'Acapito, GPolzonetti, IFratoddi (literal)
Pagina inizio
  • 759 (literal)
Pagina fine
  • 766 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 18 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1 Faculty of Physics, Rostov State University, Rostov-on-Don, 344090, Russia 2 INFM--OGG c/o ESRF-GILDA CRG, Grenoble, France 3 Department of Physics, University of Rome 'Roma Tre', Rome, Italy 4 Department of Chemistry,University of Rome 'La Sapienza', Rome, Italy (literal)
Titolo
  • Local structure parameters through the fitting of XANES spectra using a multidimensional interpolation: application to the Pd K-edge of Pd-diethynylbiphenyl polymer (literal)
Abstract
  • Anew method of advanced quantitative analysis of x-ray absorption near edge structure (XANES) is described. The method is based on the fitting ofexperimental 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 abinitio 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 Å, Pd- C2.06±0.02 Å and C-C 1.1±0.03 Å, in agreement withresults of previous EXAFS studies. (literal)
Prodotto di
Autore CNR

Incoming links:


Autore CNR di
Prodotto
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
data.CNR.it