Li-x@C-60: Calculations of the encapsulation energetics and thermodynamics

Abstract

Li@C-60 and Li@C-70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C-60, Li-2@C-60 and Li-3@C-60 with the B3LYP density-functional theory treatment in th

Keywords

• endohedral fullerenes
• calculated energetics and thermodynamics
• structure and bonding
• metallofullerene stabilities
• computational optimization of syntheses
• endohedral fullerenes
• electron-density
• li-at-c-60
• metallofullerenes
• spectroscopy
• ca-at-c-74
• complexes
• clusters
• motion
• atoms