Please use this identifier to cite or link to this item:
Scopus Web of Science® Altmetric
Type: Journal article
Title: Encapsulation of a benzene molecule into a carbon nanotube
Author: Tran-Duc, T.
Thamwattana, N.
Cox, B.
Hill, J.
Citation: Computational Materials Science, 2011; 50(9):2720-2726
Publisher: Elsevier Science BV
Issue Date: 2011
ISSN: 0927-0256
Statement of
Thien Tran-Duc, Ngamta Thamwattana, Barry J. Cox, James M. Hill
Abstract: Aromatic hydrocarbon molecules encapsulated in carbon nanotubes have been proposed for applications as semiconductors. They can be formed by exploiting the van der Waals interaction as a simple method to incorporate molecules into carbon nanotubes. However, the existence of energy barriers near the open ends of carbon nanotubes may be an obstacle for molecules entering carbon nanotubes. In this paper, we investigate the encapsulation mechanism of a typical aromatic hydrocarbon, namely a benzene molecule, into a carbon nanotube in order to determine the dependence on radius of the tube. A continuous approach which assumes that the molecular interactions can be approximated using average atomic densities together with the semi-empirical Lennard-Jones potential function is adopted, and an analytical expression for the interaction energy is obtained which may be readily evaluated by algebraic computer packages. In particular, we determine the threshold radius of the carbon nanotube for which the benzene molecule will enter the carbon nanotube. The analytical approach adopted here provides a computationally rapid procedure for the determination of critical numerical values. © 2011 Elsevier B.V. All rights reserved.
Keywords: Benzene
Polycyclic hydrocarbons
Carbon nanotubes
Rights: Copyright © 2011 Elsevier B.V. All rights reserved.
DOI: 10.1016/j.commatsci.2011.04.026
Appears in Collections:Aurora harvest
Mathematical Sciences publications

Files in This Item:
There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.