Thermodynamic Descriptors for Structural Stability and Ligand Compatibility of Thiolate-Protected Gold Nanoclusters
user-61447a76e55422cecdaf7d19(2022)
摘要
Despite great progress has been made in the synthesis andstructural determination of atomically accurate metal nanoclusters, there arefew theories that were developed to describe the thermodynamic stability ofthese nanoclusters as a function of their atomic-level structural characteristics.In this study, a new thermodynamic theory is proposed to correlate thethermodynamic stability of thiolate-protected gold clusters with their atomic-level structures and ligand stabilization effects. Two thermodynamicdescriptors, the averaged formation energy (Eave) and the averaged ligandstabilization energy (ALSE), are proposed. Based on thefirst-principlesdensity functional theory calculations ofEaveand the ALSE of 48experimentally determined thiolate-protected gold nanoclusters, we revealfine linearity betweenEaveand the number ratio of Au atoms and thiolategroup (SR) ligands (NAu/NSR) and between ALSE andNAu/NSR. The structural stability of thiolate-protected gold clusters istherefore assessed and predicted from theEave, and the compatibility between the thiolate ligand and the gold cluster is evaluated bythe ALSE. The present study introduces a new pathway for accelerating the discovery of atomically precise metal clusters with goodthermodynamically stability, which are synthesizable in the laboratory.
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