Ab initio molecular dynamics simulations for collision between C-60(-) and alkali-metal ions: A possibility of Li@C-60

Collisions between C-60(-) and alkali-metal ion are investigated by an ab initio molecular dynamics simulation at 1000 K. When Li+ with kinetic energy similar to 5 eV hits the center of a six-membered ring of C-60(-), Li@C-60 is created. If either the kinetic energy is lower or the collision occurs off center, the Li+ ion stays outside, and C-60 is deformed by the shock. In some cases, several bonds of C-60 break after the bombardment; this may make the insertion of alkali-metal ion easier.