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

作者：Bousquet Benjamin; Cherif Mohamed; Huang Kunqiang; Rabilloud Franck^*

来源：Journal of Physical Chemistry C, 2015, 119(8): 4268-4277.

DOI：10.1021/jp512209p

We present a theoretical study of the optical response of silver clusters, Ag-n, where n = 4, 8, 10, 20, complexed with the aryl thiols FC6H4S- and CH3C6H4S- 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 a SH group. Calculations have been performed using the time-dependent density-functional theory (TDDFT).

• 出版日期2015-2-26