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Excitations, Optical Absorption Spectra, and Optical Excitonic Gaps of Heterofullerenes: I. C60, C59N+ and C48N12



Rui-Hua Xie, Garnett W. Bryant, G Sun, M C. Nicklaus, V H. Smith, Y Araki, O Ito


Low-energy excitations and optical absorption spectrum of C60 are computed by using time-dependent (TD) density functional theory (DFT). A detailed comparison of experiment and theory for the excitation energies, optical gap and absorption spectrum of C60 is presented. It is found that the TD-DFT method with non-hybrid functional or a local spin density approximation agreement between theory and experiment for C60 justifies similar calculations of the excitations and optical absorption spectrum of a monomeric azafullerene cation C59N+, to serve as a reference and explain our measured ultraviolet-visible (UV-vis) and transient absorption spectra of the carborane anion salt [C59N][Ag(CB11H6Cl6)2] [K.C. kim, F. Hauke, A. Hirch, P.D.W. Boyd, E. Carter, R.S. Armstrong, P.A. Lay, and C.A. Reed, J. Am. Chem. Soc. 125, 4024 (2003)]. Although it is an isoelectronic analogue to C60, C59N+ exhibits distinguishing spectral features: visible region; (3) the transient absorption spectrum is much broader and the decay of the triplet state is much faster. For the most stable isomer of C48N12, we predict that the first singlet is dipole-allowed, the optical gap is redshifted by 1.22 eV relative to that of C60, and optical absorption maxima occur at 585, 528, 443, 363, 340, 314 and 303 nm. We point out that the characterization of the UV-vis and transient absorption spectra of Cd48^N12 isomers is helpful in distinguishing the isomer structures required for applications in molecular electronics.
Journal of Chemical Physics


Ab initio, azafullerene, C<sub>60</sub>, excited state, hartee-fock, molecular electronics, TD-DFT, UV-vis-NIR spectrum, ZINDO


Xie, R. , Bryant, G. , Sun, G. , Nicklaus, M. , Smith, V. , Araki, Y. and Ito, O. (2008), Excitations, Optical Absorption Spectra, and Optical Excitonic Gaps of Heterofullerenes: I. C<sub>60</sub>, C<sub>59</sub>N<sup>+</sup> and C<sub>48</sub>N<sub>12</sub>, Journal of Chemical Physics (Accessed April 21, 2024)
Created October 16, 2008