Issue 2, 2014

Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

Abstract

Based on (6, 0) zigzag carbon nanotubes (ZCNTs), a Stone–Wales defect ring ([5.7]3) is constructed at one end of the ZCNTs, forming a novel nanostructure [5.7]3ZCNT. The introduction of [5.7]3 breaks the centrosymmetry of the nanotube and remarkably changes electronic and magnetic properties of the nanotube. Unlike the (6, 0)ZCNT which has an open-shell singlet ground state, the [5.7]3ZCNT has a closed-shell singlet ground state with a large dipole moment, polarizability, and first hyperpolarizability. Interestingly, the [5.7]3ZCNT itself has a donor–π–acceptor framework, in which the Stone–Wales defect ring serves as an electron donor (D) while the zigzag nanotube works as an electron acceptor (A) and a conjugated bridge (π). Moreover, increasing both the tube diameter and tube length could enhance second-order nonlinear optical (NLO) responses, with the former being more effective than the latter.

Graphical abstract: Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

Article information

Article type
Paper
Submitted
27 Sep 2013
Accepted
24 Oct 2013
First published
25 Oct 2013

J. Mater. Chem. C, 2014,2, 306-311

Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

Z. Zhou, G. Yu, F. Ma, X. Huang, Z. Wu and Z. Li, J. Mater. Chem. C, 2014, 2, 306 DOI: 10.1039/C3TC31904K

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