On the structure of the thiolated Au6Ag7 cluster

Abstract

The structure of the recently synthesized mercaptosuccinic acid-protected Au₆Ag₇(SR)₁₀ cluster has been elucidated by a DFT approach, following an isoelectronic substitution of seven Au atoms by Ag atoms on the [Au₁₃(SR)₁₀]⁺ cluster. After a systematic search for the lowest-energy isomers, it is demonstrated that its structure comprises one octahedral-like Ag₆ core covered by two monoatomic dimer motifs and one Au₂Ag₁(SR)₄ staple-like motif. This result confirms that Ag atoms prefer the inner (core) positions while Au atoms are located on surface staple-like motifs.