A molecular dynamics investigation of the mechanical properties of graphene nanochain

TL;DR

This study uses molecular dynamics simulations to explore the mechanical properties of a novel graphene nanochain structure, revealing how its performance varies with design parameters and defects, and suggesting potential for advanced material applications.

Contribution

It introduces a new graphene nanochain structure, analyzes its mechanical behavior through simulations, and investigates effects of defects and structural parameters, advancing nanomaterial design.

Findings

Nanochain has slightly lower tensile strength than pristine GNRs.

Fracture occurs earlier in nanochain compared to GNRs.

High defect coverage can lead to mechanical strengthening effects.

Abstract

In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking the obtained nanorings. The obtained tensile strength of defect-free nanochain is a little lower than that of pristine GNRs and the fracture point is earlier than that of the GNRs. The effects of length, width and twist angle of the constituent GNRs on the mechanical performance are analyzed. Furthermore, defect effect is investigated and in some high defect coverage cases, an interesting mechanical strengthening-like behavior is observed. This structure supports the concept of long-cable manufacturing and advanced material design can be achieved by integration of nanochain with other nanocomposites. The technology used to construct the nanochain is experimentally feasible, inspired by the recent demonstrations of atomically precise fabrications of GNRs with complex structures [Phys. Rev. Lett,2009,\textbf{102},205501; Nano Lett., 2010, \textbf{10},4328; Nature,2010,\textbf{466},470]