Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters

Resumo

A procedure based on density functional theory is proposed for calculation of Au₂₀(ХCH₃)₁₆ (Х = S, Se, Te) isomers. It is established that the most stable isomer for all X has a core‒shell structure: Au₇@(AuXCH₃)₈(XCH₃(AuXCH₃)₃)(XCH₃AuXCH₃)₂. Optical and IR spectra, ionization potential, and electron affinity are calculated for the first time for all clusters. It is shown that a cluster protected by thiolate ligands has the greatest electronic and thermodynamic stability.