Relation between C 1s XPS binding energy and calculated partial charge of carbon atoms in polymers

Abstract

A correlation has been developed for corrected experimental C 1s 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.