Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations
 
research article

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

Pietrucci, Fabio  
•
Andreoni, Wanda  
2014
Journal of Chemical Theory and Computation

The top-down formation of a fullerene from a graphene flake is investigated via extensive ab initio molecular dynamics simulations in the range 300-3000 K, accelerated by metadynamics. Topological (SPRINT) coordinates are used to ensure a prejudice-free exploration of the free-energy surface and path collective variables to provide reliable free-energy barriers. The low-barrier zipping of the 2D nanoflake into a 3D nanocone is revealed as the early key transformation, mediated by a four-membered ring. Multiple-step pathways lead it toward different but always fully tricoordinated OD closed cages. This scenario comprises several key chemical reactions characteristic of carbon at the nanoscale, as known from diverse experiments.

  • Details
  • Metrics
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés