Theoretical Studies of the Stone-Wales Defect in C36 Fullerene Embedded inside Zigzag Carbon Nanotube

Konstantin S Grishakov,Mikhail M Maslov,Konstantin P Katin

doi:10.1155/2016/1862959

Konstantin S Grishakov, Mikhail M Maslov + Show 1 more

Open Access

https://doi.org/10.1155/2016/1862959

Copy DOI

Abstract

We apply density functional theory at PBE/6-311G(d) level as well as nonorthogonal tight-binding model to study the Stone-Wales transformation in C36 fullerene embedded inside the (14,0) zigzag carbon nanotube. We optimize geometries of two different isomers with the D2d and the D6h symmetries and the transition state dividing them. The mechanism of Stone-Wales transformation from D2d to D6h symmetry for the encapsulated C36 is calculated to be the same as for the isolated one. It is found that the outer carbon wall significantly stabilizes the D6h isomer. However, carbon nanotube reduces the activation barrier of Stone-Wales rearrangement by 0.4 eV compared with the corresponding value for the isolated C36.

Highlights

IntroductionCarbon peapods are the host-guest compounds (endohedral complexes) that consist of fullerenes encapsulated inside the single-walled carbon nanotubes
Carbon peapods are the host-guest compounds that consist of fullerenes encapsulated inside the single-walled carbon nanotubes
We optimize the geometries of isolated C36 isomers with the D2d and the D6h symmetries and the transition state

Summary

Introduction

Carbon peapods are the host-guest compounds (endohedral complexes) that consist of fullerenes encapsulated inside the single-walled carbon nanotubes. It should be noted that SW defects are characterized by the lowest activation energy barrier compared with the other possible atomic rearrangements, but they considerably influence on the physicochemical characteristics of fullerenes and other sp2-hybridized carbon systems [8,9,10,11,12]. They play a crucial role in the processes of fullerenes isomerization [13] and coalescence [7]. The introduction of isolated SW defect as well as the initiation of series of SW mechanisms can be regarded as an effective method for the tuning of peapod electronic characteristics

Objectives

Methods

Results

Conclusion