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• W2786707560 endingPage "4104" @default.
• W2786707560 startingPage "4097" @default.
• W2786707560 abstract "Gold–thiolate clusters of [Au25(SR)18]− are known to show multiple photoluminescence below and above 2.0 eV. Although recent theoretical studies have clarified the lowest energy emission from the S1 state originating from the Au13 core, the relaxation mechanism responsible for the higher-energy emissions remains unclear. Here, we present a theoretical study on the higher low-lying excited states of [Au25(SR)18]− (R = Me, EtPh: methyl, phenylethyl) using time-dependent density functional theory computations to gain further insights. In particular, we focused on the S7 state because there is a large energy gap between S6 and S7 at the ground state geometry. Two minimum structures that are found for the S7 state of [Au25(SMe)18]− show different natures, namely, the Au sp-intraband and d-sp interband transitions. The intraband excited state has an energy close to the lower excited state, whereas the interband excited state has a substantial energy gap. Considering the underestimation of the excitation energy, the calculated emission energy originating from the S7 interband excited state is reasonably assigned to the highest-energy emission." @default.
• W2786707560 created "2018-02-23" @default.
• W2786707560 creator A5018162583 @default.
• W2786707560 creator A5034117852 @default.
• W2786707560 creator A5059413850 @default.
• W2786707560 creator A5070699401 @default.
• W2786707560 date "2018-02-09" @default.
• W2786707560 modified "2023-10-15" @default.
• W2786707560 title "Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au₂₅(SR)₁₈^–" @default.
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• W2786707560 doi "https://doi.org/10.1021/acs.jpcc.7b12723" @default.
• W2786707560 hasPublicationYear "2018" @default.
• W2786707560 type Work @default.
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