First Principles Studies of Two Luminescent Molecular Quantum Clusters of Silver, Ag₇(H₂MSA)₇ and Ag₈(H₂MSA)₈, Based on Experimental Fluorescence Spectra

Abstract

We report a joint experimental and theoretical study of two luminescent molecular quantum clusters of silver, Ag7(H2MSA)7 and Ag8(H2MSA)8 (H2MSA is the dicarboxylic acid of mercaptosuccinic acid in thiolate form). Global optimizations and property calculations are performed in the framework of density-functional theory (DFT-PBE) to search for the leading candidates with the lowest energy. The simulated excitation spectra of these two clusters are in good agreement with the corresponding experimental spectra. The presence of −RS–Ag–RS– as a stable motif has been confirmed in all of the lowest energy structures.