Ab-initio molecular dynamics simulation of Li insertion in C-60

Complexes composed of fullerenes and metal elements offer important examples as new nanomaterials in the field of materials design. In the collisions between C-60(-) and Li+ in plasma state, there is a possibility that the endohederal fullerene, Li@C-60 is created as well as Li@C-58 and so on. To study this phenomenon theoretically, we perform an all-electron mixed basis ab initio molecular dynamics simulation at 1,000K which was developed by ourselves. When Li+ with the kinetic energy similar to 5eV hits the center of a six-membered ring of C-60(-) an endohedral complex, Li@C-60 is created. This direcet insertion process is possible because the ionic radius of Li+ is shorter then the radius of a six-membered ring. Kowever, 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.