Molecular dynamics investigation on the nano-mechanical behaviour of C60 fullerene and its crystallized structure

Kuk Jin Seo, Dae Eun Kim

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


C60 fullerene has been utilized in various applications, including low friction and wear coatings, due to its unique molecular structure. In this work, molecular dynamics simulations were conducted to assess the nano-mechanical behaviour of a single C60 fullerene and its crystallized structure. A single C60 model and a model of a face-centred cubic structured C60 crystal with a one-unit-cell thickness were prepared for compression and unloading simulations based on the adaptive intermolecular reactive empirical bond-order potential for carbon. Force-displacement curves and molecule-averaged virial stresses were obtained during the simulation. The models applied during the compression and unloading processes were visualized to confirm the deformation behaviour. Both the single and crystal C60 models showed a perfectly reversible deformation before the point of force decrease that occurred during compression. In particular, the face-centred cubic structure of the crystal C60 model was severely altered during compression before the individual C60 molecules experienced permanent deformation. The maximum values of the normal virial stress in the compression direction before the permanent deformation of the molecules were almost same for both the single and crystallized models.

Original languageEnglish
Pages (from-to)9849-9858
Number of pages10
Issue number17
Publication statusPublished - 2020 May 7

Bibliographical note

Publisher Copyright:
© 2020 The Royal Society of Chemistry.

All Science Journal Classification (ASJC) codes

  • General Materials Science


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