Relation between C1s XPS binding energy and calculated partial charge of carbon atoms in polymers

Eufrozina A. Hoffmann, Tamás Körtvélyesi, Eugene Wilusz, Ljiljana S. Korugic-Karasz, Frank E. Karasz, Zoltan A. Fekete

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Abstract

A correlation has been developed for corrected experimental C1s XPS binding energies of polymers vs. calculated partial charges of carbon atom in model oligomers. Representative polymers containing a wide variety of heteroatoms such as Cl, F, O, N, Si have been selected. Molecular geometry was determined with the semiempirical valence orbital AM1 method, and Mulliken population analysis was applied to calculate partial atomic charges. The resulting charge-potential model equation can be used to predict core electron binding energies in polymers and deconvolute XPS spectra.

Original languageEnglish
Pages (from-to)5-8
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume725
Issue number1-3
DOIs
Publication statusPublished - Jul 11 2005

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Keywords

  • AM1
  • Core electron binding energy
  • ESCA/XPS
  • Polymers
  • Semiempirical quantum-chemical calculations

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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