Geometries and electronic structures of nitrogen-doped fullerene fragment C10N2(I) and its ions

The geometries and relative energies of the low-lying electronic states of C10N2(I), cation, and anion are investigated by the DFT/CCSD(T) method. Vibrational frequency calculation is performed to analyze the stability of optimized geometries of these states. The binding energy, ionization energy, electron affinity of C10N2(I) and the anion photoelectron spectra are estimated at the CCSD(T)/6-31G(d) level. The ground states of neutral C10N2(I), cation, and anion are the 1A1, 4B2, and 2A2 states, respectively. The structure of C10N2(I) can be described as resulting from the fusion of 2 five-numbered rings and 1 six-numbered ring. Results demonstrate that the 2 five-numbered rings are more active than the six-numbered ring in C10N2(I) during electron excitation and the C(1) atom site within each N(11)-C(1)-C(5)-C(10) unit exhibits more inert than other atom sites during electron ionization and electron attachment.