Theoretically predicted soft X-ray emission and absorption spectra of fullerene-like carbon nitride (C24N36)

Abstract

Theoretical C K and N K X-ray emission/absorption spectra of fullerene-like-structured carbon nitride (C 24 N 36 ) clusters were obtained using discrete-variational (DV)-Xα molecular orbital calculations. These calculations predicted that the energy widths of the C K and N K X-ray emission peaks would be about 8 and 6 eV, respectively; three low-energy satellites would appear in each emission spectrum; and there would be a narrow HOMO-LUMO energy gap of 0.38 eV. These theoretically predicted X-ray emission/absorption spectra will be useful in the synthesis and characterisation of fullerene-like carbon nitrides.