Peng Jin

Stabilization of High-Energy Metallic Clusters via Superatom Formation Inside Fullerenes.

Labile cluster isomers are elusive owing to their energies far above the global minimum. Herein, density functional theory and coupled cluster calculations reveal that certain isomers of 24-valence-electron Ti3C3, Sc4C3 and Ti3B4 clusters, although spanning a wide relative energy range of 0-62 kcal/mol in the isolated...