| Theoretical study on photophysical property of C_(60)M(CO)_5 (M=Cr,Mo and W) |
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| 作者单位： | LI XiaoDong College of Chemistry and Environment Science，Nanjing Normal University，Nanjing，210097，China |
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| 摘 要： | Configurations of three η2 models of transition-metal 60 fullerene derivatives C60M(CO)5(M=Cr,Mo and W) have been optimized at B3LYP/LanL2DZ level.On the basis of the optimized geometrical structures,their electronic spectra and the frequency dependence of third-order nonlinear optical polarizabilities γ in different optical processes of third-harmonic generation(THG),electric-field-induced sec-ond-harmonic generation(EFISHG) and degenerate four-wave mixing(DFWM) are calculated by using TDB3LYP model based on LanL2DZ level coupled with the SOS(sum-over-state) method.The obtained results show that their electronic spectra have a red shift compared with that of 60 fullerene and dif-ferent transition-metal functional groups added to C60 cage may result in different spectrum properties.For the three studied species,(η2-C60)Mo(CO)5 has the largest third-order nonlinear optical polarizability.
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Theoretical study on photophysical property of C_(60)M(CO)_5 (M=Cr,Mo and W) |
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| Authors: | LI XiaoDong College of Chemistry and Environment Science Nanjing Normal University Nanjing China |
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| Institution: | LI XiaoDong College of Chemistry and Environment Science,Nanjing Normal University,Nanjing,210097,China |
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| Abstract: | |
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| Keywords: | C60Cr(CO)5 C60Mo(CO)5 C60W(CO)5 electronic spectrum third-order nonlinear optical polarizability |
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