J. Phys. Chem. C, 112 (7), 2736 -2742, 2008. 10.1021/jp710803j S1932-7447(71)00803-3
Web Release Date: January 29, 2008

Copyright © 2008 American Chemical Society

Interaction of Cation-Encapsulated Single-Walled Carbon Nanotubes with Small Polar Molecules

F. F. Contreras-Torres, Abraham F. Jalbout,* I. Jiménez-Fabian, O. F. Amelines, and V. A. Basiuk

Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria 04510, México D.F., México, Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria 04510, México D.F., México, and School of Material Science and Engineering, University of New South Wales, Sydney NSW 2052, Australia

Received: November 12, 2007

In Final Form: December 11, 2007

Abstract:

In this study, we have investigated the interaction of cation-encapsulated single-walled carbon nanotubes M@SWNT(M = H+, Li+, Na+) with small polar molecules (HF, H2O, CH3OH, CH3SH). The calculations reveal that in the case of H2O and CH3OH their complexes with M@SWNT are more stable than those without internal encapsulated cation species. On the contrary, in the case of HF and CH3SH the complex stability decreases, but the interaction energies remain favorable with respect to dissociation of the solvents.

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