Ab-initio molecular dynamics study of the stability and reactivity of C60

Kaoru Ohno, Yutaka Maruyama, Yoshiyuki Kawazoe

研究成果: Article査読

6 被引用数 (Scopus)

抄録

Ab-initio molecular dynamics simulations with an all-electron mixed-basis approach at constant temperatures, including the Fermi distribution of electronic states, were carried out to study the stability and reactivity of C60 fullerene. The simulation reveals the following dynamic properties. The ideal C60 with Ih symmetry and its C2v isomer become unstable at about 4500 K and 1500 K respectively. In a reaction simulation between C60 (or its isomer) and C2 at 1000 K under the condition of quasi-static addition, the reaction center and the final structures are identified.

本文言語English
ページ(範囲)19-22
ページ数4
ジャーナルMaterials Science and Engineering A
217-218
DOI
出版ステータスPublished - 1996 10 30

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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