Collisions between C−60and alkali-metal ion are investigated by an ab initio molecular dynamics simulation at 1000 K. When Li+ with kinetic energy ∼5eV hits the center of a six-membered ring of C−60, Li@C60 is created. If either the kinetic energy is lower or the collision occurs off center, the Li+ ion stays outside, and C60 is deformed by the shock. In some cases, several bonds of C60 break after the bombardment; this may make the insertion of alkali-metal ion easier.
ASJC Scopus subject areas
- Physics and Astronomy(all)