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- W3153458118 abstract "The present study is focused on the nature of the structure-properties relationships of the 2,5-diaryl fulleropyrrolidine (1) derivatives by the density functional theory (DFT). 1 derivatives are designed and investigated, which are modified by electron donor groups and doped with alkali metal ions (1-D, [email protected] and [email protected], D = –CH3, –OCH3, –NH2; M = Li+, Na+, K+). Surprisingly, [email protected] compounds show a remarkable NLO response compared to 1-D and [email protected]. The K+@1-NH2 possesses the largest βtot value of 4.58 × 103 a.u.. Furthermore, the Uv–vis absorption spectrum by the time-dependent (TD-DFT) method is carried out to study tendency of the NLO responses for 1-D, [email protected] and [email protected]. Calculated maximum absorption wavelength of K+@1-NH2 is significantly red-shifted compared to 1-NH2 and K+@1. The current work presents that 2,5-diaryl fulleropyrrolidine modified by introducing electron donor groups and doping alkali metal ions is a good candidate for well-performance NLO nanomaterial." @default.
- W3153458118 created "2021-04-26" @default.
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- W3153458118 date "2021-07-01" @default.
- W3153458118 modified "2023-09-26" @default.
- W3153458118 title "Doping alkali metal ions and introducing electron donor groups to fulleropyrrolidine derivatives: Large second-order nonlinear optical responses" @default.
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- W3153458118 doi "https://doi.org/10.1016/j.comptc.2021.113254" @default.
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