Bioinspired design of functionalised graphene

Zhao Qin, Markus Buehler

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

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
Volume38
Issue number8-9
DOIs
StatePublished - Jul 1 2012
Externally publishedYes

Keywords

  • bioinspired
  • functionalisation
  • graphene
  • hierarchical
  • simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Bioinspired design of functionalised graphene'. Together they form a unique fingerprint.

  • Cite this