Abstract:Geometrical structures of three investigated molecules Sc 3 N@C 80 , Sc 3 N@C 80 -Fc, and C 60 -Fc were optimized by density functional theory (DFT) at the B3LYP/6-31G* level. Then the time-dependent DFT was employed to investigate the excited states of these molecules. After exohedral functionalization by ferrocene (Fc-) group as the electron donor or replacing C 60 with Sc 3 N@C 80 as the electron acceptor, the wavelengths of the first one-photon absorption peak and the strongest two-photon absorption (2PA) … Show more
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