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Theoretical Analysis of Fluorine Addition to Single-Walled Carbon Nanotubes: Functionalization Routes and Addition Patterns

Gregory Van Lier,*^† Christopher P. Ewels,^‡ Filippo Zuliani,^§ Allesandro De Vita,^§ and Jean-Christophe Charlier^†

Unit de Physico-Chimie et de Physique des Matriaux (P.C.P.M.), Universit Catholique de Louvain (UCL), Place Croix du Sud, 1 Boltzmann, B-1348 Louvain-la-Neuve, Belgium, Laboratoire de Physique des Solides, Universit Paris Sud, Building 510, 91405 Orsay, France, INFM-DEMOCRITOS National Simulation Center and Center of Excellence for Nanostructured Materials (CENMAT), University of Trieste, Italy, Physics Department, King's College London, Strand, London WC2R 2LS, United Kingdom, and Research Center in Micro- and Nanoscopic Materials and Electronic Devices (CERMIN), Universit catholique de Louvain (UCL), Belgium

J. Phys. Chem. B, 2005, 109 (13), pp 6153–6158

DOI: 10.1021/jp046005q

Publication Date (Web): March 1, 2005

Author to whom correspondence should be addressed. Phone: +32-10-47-26-17. Fax: +32-10-47-34-52. E-mail: gvanlier@nanoscience.be.

†

Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain.

‡

Laboratoire de Physique des Solides, Université Paris Sud.

INFM-DEMOCRITOS National Simulation Center and Center of Excellence for Nanostructured Materials (CENMAT), University of Trieste.

Physics Department, King's College London.

Research Center in Micro- and Nanoscopic Materials and Electronic Devices (CERMIN), Université catholique de Louvain.

Abstract

We present a theoretical investigation on the chemical addition patterns governing the fluorination of single wall carbon nanotubes. Monte Carlo calculations based on a Hückel model suggest that fluorination is stabilized in a bandlike pattern due to electronic confinement effects on the tube bond network topology. Ab initio analysis of the fluorination of small nanotubes show that fluorine addition along the nanotube axis direction is favored by a mechanism of carbon framework distortion. The experimentally observed formation of fluorine bands may be thus explained in terms of multiple axial C₂F rows expanding by contiguous axial addition.

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