Absorption Spectra of Aryl Thiol-Coated Silver Nanoclusters: A Time-Dependent Density-Functional Study

Abstract : We present a theoretical study of the optical response of silver clusters, Ag n n = 4, 8, 10, 20, complexed with the aryl thiols FC 6 H 4 S − and CH 3 C 6 H 4 S − in an aqueous solution. The absorption spectra are found to be strongly modified by the adsorption of aromatic thiols with a red-shift of the plasmon-like band, and the emergence of new excitations due to charge-transfer transitions between thiols and the metal cluster. Our results highlight the influence of the molecular orientation of thiol ligands relative to the cluster surface on the excitations. We also analyze the appropriateness of substituting a thiol molecule by SH group. Calculations have been performed using the time-dependent density functional theory (TDDFT).
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Benjamin Bousquet, Mohamed Cherif, Kunqiang Huang, Franck Rabilloud. Absorption Spectra of Aryl Thiol-Coated Silver Nanoclusters: A Time-Dependent Density-Functional Study. JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119, pp.4268-4277. ⟨10.1021/jp512209p⟩. ⟨hal-02308147⟩

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