Conceptual, self-assembling graphene nanocontainers

Boothroyd, Simon and Anwar, Jamshed (2015) Conceptual, self-assembling graphene nanocontainers. Nanoscale. ISSN 2040-3364

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Abstract

We show that graphene nano-sheets, when appropriately functionalised, can form self-assembling nanocontainers which may be opened or closed using a chemical trigger such as pH or polarity of solvent. Conceptual design rules are presented for different container structures, whose ability to form and encapsulate guest molecules is verified by molecular dynamics simulations. The structural simplicity of the graphene nanocontainers offers considerable scope for scaling the capacity, modulating the nature of the internal environment, and defining the trigger for encapsulation or release of the guest molecule(s). This design study will serve to provide additional impetus to developing synthetic approaches for selective functionalisation of graphene.

Item Type:
Journal Article
Journal or Publication Title:
Nanoscale
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2500
Subjects:
ID Code:
74495
Deposited By:
Deposited On:
03 Jul 2015 14:36
Refereed?:
Yes
Published?:
Published
Last Modified:
04 Jul 2020 02:46