title: Modeling of configurations and third-order nonlinear optical properties of C(36) and C(34)X(2) (X=B,N).
abstract: Using the ab initio method, the geometrical structures of C(36) and the X (B,N)-doped isomers C(34)X(2) have been optimized. On the basis of the optimized structures, then, the third-order nonlinear optical polarizabilities gamma in the different optical processes of the third-harmonic generation, electric-field induced second-harmonic generation and degenerate four-wave mixing, and two-photon absorption (TPA) cross sections delta are calculated by using TDB3LYP method coupled with the sum-over-states method. The calculated results show that the one-photon allowed excitation process dominate the two-photon excitation process for C(36)-D(6h), whereas the two-photon allowed excitation process dominate the one-photon excitation process for C(36)-D(2d) and C(34)X(2) (B,N). It is found that the largest resonant TPA peaks of dopant fullerenes have a blueshift and the TPA cross sections have an enhancement compared with those of the parent fullerenes of isomers C(36)-D(6h) and C(36)-D(2d).
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 35002, People's Republic of China.
authors.forename: X D
authors.initials: XD
authors.lastname: Li
authors.forename: W D
authors.initials: WD
authors.lastname: Cheng
authors.forename: D S
authors.initials: DS
authors.lastname: Wu
authors.forename: Y Z
authors.initials: YZ
authors.lastname: Lan
authors.forename: H
authors.initials: H
authors.lastname: Zhang
authors.forename: Y J
authors.initials: YJ
authors.lastname: Gong
authors.forename: F F
authors.initials: FF
authors.lastname: Li
authors.forename: J
authors.initials: J
authors.lastname: Shen