Bioinspired design of functionalised graphene

Zhao Qin, Markus Buehler

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Functionalised graphene is an attractive candidate for novel applications in the fabrication of nanodevices or novel composites. Here, we apply molecular dynamics simulations to investigate the assembly of functionalised graphene ribbons and sheets. We illustrate that by designing the location and density of functional groups, the material self-assembles into a defined stable folded structure with lower energy and mechanical properties distinct from the pristine graphene. We show that the hydrogen bonds formed between the functional groups are crucial for this folding process, similar to the driving forces of assembly in many biological protein materials. We propose that such functionalised graphene materials could be employed to realise the bottom-up design of structural materials with tunable mechanical properties as they are expected to achieve multiple mechanical functions under varied conditions.

Original languageEnglish (US)
Pages (from-to)695-703
Number of pages9
JournalMolecular Simulation
Issue number8-9
StatePublished - Jul 1 2012
Externally publishedYes


  • bioinspired
  • functionalisation
  • graphene
  • hierarchical
  • simulation

ASJC Scopus subject areas

  • General Chemistry
  • Information Systems
  • Modeling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics


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