Ab-initio Molecular Dynamics Simulation of Li Insertion in C_<60>

概要

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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 〜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. However, 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.C_<60>Liendohedral fullereneab-initio molecular dynamics
東北大学の論文
1996-03-22