MPWB1K calculations of stepwise encapsulations: Li-x@C-60

Abstract

Computations are carried out on Li@C-60, Li-2@C-60 and Li-3@C-60 with the newly introduced MPWB1K density functional. The computed equilibrium thermodynamics shows that Li-2@C-60 is at least by two orders of magnitude less populated than Li@C-60 when the

Keywords

• endohedral li-at-c-60
• fullerene
• clusters
• copper
• silver