Ab initio density functional studies of the restructuring of graphene nanoribbons to form tailored single walled carbon nanotubes

Document Type

Article

Publication Date

4-1-2010

Abstract

A method based on density functional theory calculations is proposed for the preparation of chiral controlled single walled carbon nanotubes (SWCNTs) by tailoring the edges of bi-layered graphene nanoribbons (GNRs). We find that armchair edged bi-layered GNRs are highly stable and need to be compressed to overcome the energy barrier to form zigzag SWCNTs, while the zigzag edged bi-layered GNRs are intrinsically highly unstable and immediately form armchair SWCNTs. We have investigated the rehybridization of orbitals of carbon atoms in the process of nanotube formation. Nanotube formation is found to be assisted by the edge ripples along with the intrinsic edge reactivity of different types of bi-layered GNRs. Utilizing these results we show that it may be possible to produce high specificity chiral controlled SWCNTs and pattern them for nanoscale device applications. © 2009 Elsevier Ltd. All rights reserved.

Identifier

74149089956 (Scopus)

Publication Title

Carbon

External Full Text Location

https://doi.org/10.1016/j.carbon.2009.11.038

ISSN

00086223

First Page

1153

Last Page

1158

Issue

4

Volume

48

Grant

DMR-0512196

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