Recently, the X-ray determined structure of the thiolated Au 18 cluster has been reported. In this communication, we addressed a study of structures and chiroptical properties of thiolated Au 18 cluster doped with up to ten Ag atoms, which have been calculated by Time Dependent Density Functional Theory (TD-DFT). The number of Ag atoms was steadily varied and more stable isomers showed optical and Circular Dichroism (CD) spectra distinct from that found for the parent Au 18 cluster. Doping with more than four Ag atoms results in enhancement of the oscillator strength of the HOMO-LUMO peak and it is expected that this feature can be exploited for photoluminescence applications.The doping of thiolated gold clusters has captured our interest since the first experimental report of Pd doping of the anionic Au 25 (SR) 18 cluster was proposed based on the superior agreement between the calculated CD spectrum featuring a prominent negative peak located at 3.48 eV and the experimental 3.42 eV band.
20Following this line, experimental work devoted to the elucidation of the structure of thiolated Au 18 cluster succeeded recently 21 in providing theoretical groups 22 the opportunity to correct their algorithms used to propose structures and to improve our knowledge in this field. Herein, a DFT 23 study of the X-ray determined structure of thiolated Au 18 cluster produced by doping with up to ten Ag atoms is addressed. 21b The aim of this study is to determinate how the structure, the HOMO-LUMO (HL) gap values, the oscillator strength of the lower energy peak, and the optical and chiroptical properties are affected by Ag doping. A systematic search of lowest-energy isomers was carried out using the PBE functional 24 for the exchange and correlation (XC) terms.