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- W2016239620 abstract "Abstract Time-dependent density functional theory (TDDFT) was employed to study second-order nonlinear optical (NLO) properties of transition metal fullerene complexes with a face to face model. The results show that the ruthenium species possesses the larger second-order NLO response than that of the iron species. Chemical modifications of the fullerene by carbon–carbon bond scission can tune charge transfer character in these complexes, and increase the static first hyperpolarizability. The electronic structure analysis and TDDFT calculations show that the open-cage complex in the ruthenium species possesses low-lying and strong charge transfer transitions, and thus give the largest second-order NLO response." @default.
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- W2016239620 date "2011-01-01" @default.
- W2016239620 modified "2023-09-24" @default.
- W2016239620 title "TDDFT study on the second-order nonlinear optical properties of a series of mono- and di-nuclear [60]fullerene complexes" @default.
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- W2016239620 doi "https://doi.org/10.1016/j.comptc.2010.10.009" @default.
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