Finding Stable Graphene Conformations from Pull and Release Experiments with Molecular Dynamics

Ruslan D. Yamaletdinov, Yuriy V. Pershin

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Here, we demonstrate that stable conformations of graphene nanoribbons can be identified using pull and release experiments, when the stretching force applied to a single-layer graphene nanoribbon is suddenly removed. As it is follows from our numerical experiments performed by means of molecular dynamics simulations, in such experiments, favorable conditions for the creation of folded structures exist. Importantly, at finite temperatures, the process of folding is probabilistic. We have calculated the transition probabilities to folded conformations for a graphene nanoribbon of a selected size. Moreover, the ground state conformation has been identified and it is shown that its type is dependent on the nanoribbon length. We anticipate that the suggested pull and release approach to graphene folding may find applications in the theoretical studies and fabrication of emergent materials and their structures.

Original languageEnglish
Article number42356
Pages (from-to)42356
Number of pages8
JournalScientific Reports
Volume7
DOIs
Publication statusPublished - 14 Feb 2017

Keywords

  • CARBON-NANOTUBE
  • EMPIRICAL FORCE-FIELD
  • MECHANICAL-PROPERTIES
  • NANORIBBONS
  • NUCLEIC-ACIDS
  • SHEETS
  • SIMULATIONS
  • THERMAL-CONDUCTIVITY
  • TRANSISTORS
  • TRANSPORT

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