Modeling the photosensitizing properties of thiolate-protected gold nanoclusters. Issue 11 (24th February 2016)

• Record Type: Journal Article
• Authors: Azarias, Cloé; Adamo, Carlo; Perrier, Aurélie
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 11(2016)
• Page Start: 7737
• Page End: 7750
• Publication Date: 2016-02-24
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp08051g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : An accurate computational strategy for studying the structural, redox and optical properties of thiolated gold nanoclusters (GNCs) using (time-dependent) density functional theory is proposed. Abstract : An accurate computational strategy for studying the structural, redox and optical properties of thiolated gold nanoclusters (GNCs) using (Time-Dependent) Density Functional Theory is proposed. The influence of the pseudopotential/basis set, solvent description and the choice of the functional has been investigated to model the structural and electronic properties of the Au25 (SR)18 − system, with R being an organic ligand. This study aims to describe with a comparable precision both the GNC and the organic ligands and rationalize the effect of coating on different GNC properties. Two differently coated GNCs have been considered: the system with R = CH2 CH2 Ph and the GNC coated with 17 alkyl chains (C6 H13 ) and functionalized by one fluorophore pyrene derivative (CH2 CH2 (NH)(CO)Py). The computational protocol we propose should then be used to design more efficient metal cluster-sensitized solar cells.