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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.

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Type
research article
DOI
10.1021/ct401103p
Web of Science ID

WOS:000332913500004

Author(s)
Pietrucci, Fabio  
Andreoni, Wanda  
Date Issued

2014

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

10

Issue

3

Start page

913

End page

917

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ITP  
Available on Infoscience
May 2, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/103163
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