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- W4381486989 endingPage "122400" @default.
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- W4381486989 abstract "Based on open-cage fullerenes C50N5H5, a novel type of compounds (M+@C50N5H5)Mʹ− (M = Li, Na; Mʹ = Li, Na and K) was designed and studied. Firstly, their alkalides’ properties are confirmed by their FMO and NPA charges analysis. In particular, the proposed alkalides exhibited considerable first hyperpolarizability (β0) up to 1.91 × 105 a.u., which indicated that they could be regarded as high-performance novel NLO molecules. These alkalides will pave the way for further exploration of electronic-stable, high-performance NLO materials." @default.
- W4381486989 created "2023-06-22" @default.
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- W4381486989 date "2023-09-01" @default.
- W4381486989 modified "2023-09-27" @default.
- W4381486989 title "Alkali metals doping into open-cage fullerenes: Novel alkalides (M+@C50N5H5)Mʹ− with large nonlinear optical responses" @default.
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- W4381486989 doi "https://doi.org/10.1016/j.molliq.2023.122400" @default.
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