Formation Mechanism of Au₂₀(SR)₁₆.

ABSTRACT: Understanding the formation mechanism is crucial for the synthesis and regulation of thiolate-protected gold nanoclusters at the atomic level. In this study, we elucidate the formation mechanism of a specially structured Au₂₀(SR)₁₆ cluster with a Au₈(SR)₈ ring. Utilizing density functional theory calculations, we propose an intermolecular coupling and hydrolysis reaction mechanism to elucidate the formation of Au₂₀(SR)₁₆ within the NaBH₄ system. Additionally, we formulate a molecular-like reaction equation to elucidate the size evolution of thiolate-protected gold nanoclusters, ranging from 0e ^- Au₁₂(SR)₁₂ to 4e ^- Au₂₀(SR)₁₆ clusters d

SUBMITTER: Peng J 

PROVIDER: S-EPMC12423844 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature