Abstract
Collisions between and alkali-metal ion are investigated by an ab initio molecular dynamics simulation at 1000 K. When with kinetic energy hits the center of a six-membered ring of , Li@ is created. If either the kinetic energy is lower or the collision occurs off center, the ion stays outside, and is deformed by the shock. In some cases, several bonds of break after the bombardment; this may make the insertion of alkali-metal ion easier.
- Received 25 September 1995
DOI:https://doi.org/10.1103/PhysRevLett.76.3590
©1996 American Physical Society