Issue 18, 2011

Mechanics of coordinative crosslinks in graphene nanocomposites: a first-principles study

Abstract

Graphene-based nanocomposites have recently received rising interest owing to their outstanding performance. Crosslinkers, such as a divalent ion based coordinative complex, have been proved to significantly improve load transfer between adjacent graphene sheets, which subsequently defines the overall mechanical properties of the composites. In this paper, the structures and mechanical properties of both interlayer and intralayer coordinative bonds are quantified through density functional theory based first-principles calculations. The structural deformation and failure mechanism are investigated under interlayer sliding and separation loads. Extensive discussion is made by comparing coordinative bonds with other types of crosslinks such as covalent bonds, van der Waals interactions and hydrogen bonds. Moreover, the impacts from the crosslink mechanisms to overall properties of nanocomposites are projected towards the applications in high-performance multifunctional materials.

Graphical abstract: Mechanics of coordinative crosslinks in graphene nanocomposites: a first-principles study

Article information

Article type
Paper
Submitted
20 Jan 2011
Accepted
03 Mar 2011
First published
30 Mar 2011

J. Mater. Chem., 2011,21, 6707-6712

Mechanics of coordinative crosslinks in graphene nanocomposites: a first-principles study

Y. Liu, B. Xie and Z. Xu, J. Mater. Chem., 2011, 21, 6707 DOI: 10.1039/C1JM10300H

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