@article{oai:tohoku.repo.nii.ac.jp:00047095,
 author = {Maruyama, Yutaka and Ohno, Kaoru and Esfarjani, Keivan and Kawazoe, Yoshiyuki},
 issue = {2},
 journal = {Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy},
 month = {Mar},
 note = {application/pdf, 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., 紀要類(bulletin), 844053 bytes},
 pages = {183--186},
 title = {Ab-initio Molecular Dynamics Simulation of Li Insertion in C_<60>},
 volume = {41},
 year = {1996}
}