Ab initio molecular dynamics simulations for collision between C60and alkali-metal ions: A possibility of Li@C60

Kaoru Ohno, Yutaka Maruyama, Keivan Esfarjani, Yoshiyuki Kawazoe, Noriyoshi Sato, Rikizo Hatakeyama, Takamichi Hirata, Michio Niwano

Research output: Contribution to journalArticlepeer-review

71 Citations (Scopus)

Abstract

Collisions between C60and 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 C60, 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.

Original languageEnglish
Pages (from-to)3590-3593
Number of pages4
JournalPhysical review letters
Volume76
Issue number19
DOIs
Publication statusPublished - 1996 May 6

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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