Physicochemical Properties of Bare Metallic Clusters and Ligand Protected Metal Clusters

Thermodynamic Stability of Protected Clusters

To understand the driving forces that determine the stabilization of thiolate-protected clusters with a given size, structure, and composition, it was recently proposed a thermodynamic stability approach based on first-principle calculations. 10 Such approach reveals that there should be a fine energy balance between the core cohesive energy (CCE) and the shell-to-core binding energy (SCBE) for the cluster stabilization.10 This cluster structural stability criterion was extracted after calculating and analyzing the CCE and SCBE values of several experimentally identified thiolate-protected gold clusters in the size range (18-102, 14-44).

---