title: Geometries and electronic structures of nitrogen-doped fullerene fragment C10N2(I) and its ions.
abstract: The geometries and relative energies of the low-lying electronic states of C(10)N(2)(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 C(10)N(2)(I) and the anion photoelectron spectra are estimated at the CCSD(T)/6-31G(d) level. The ground states of neutral C(10)N(2)(I), cation, and anion are the (1)A(1), (4)B(2), and (2)A(2) states, respectively. The structure of C(10)N(2)(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 C(10)N(2)(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.
authors.affiliation: College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, PR China. xlzhu@njut.edu.cn
authors.forename: Xiaolei
authors.initials: X
authors.lastname: Zhu
mesh_terms: D004583:Electrons; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry*; D014732:Vibration
chemical_list: D037741:Fullerenes; D009584:Nitrogen