Polarization effects in the calculation of N1s binding energies of carbon–nitrogen molecules

Abstract

Core ionization N1s energies have been calculated for model molecules containing nitrogen atoms binding to sp 3, sp 2, and sp carbon atoms. These systems are representative of the chemical bonds in carbon nitride materials. The embedding of the molecules in a polarizable medium was considered. The polarization effects were accounted for by means of the self-consistent reaction field method. The dielectric constant of the surrounding medium was taken from experimental data for CN x samples as a function of nitrogen concentration. Binding energies were obtained from delta self-consistent field calculations that explicitly consider electronic relaxation. Results are consistent with larger molecules being less affected by the polarization effects than smaller species. The interpretation of the measured N1s binding energy features of carbon nitride alloys has been reviewed.