Tournus, F, Latil, S, Heggie, M I and Charlier, J C (2005) pi-stacking interaction between carbon nanotubes and organic molecules. Physical Review B, 72 (7). 0754311-5. ISSN 1098-0121

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Abstract

The pi-stacking interaction between various planar organic molecules is investigated within the framework of ab initio calculations. The adsorption of these molecules on the sidewall of the cylindrical carbon structure induces a small binding energy compared to conventional covalent functionalization. Such a weak interaction is found to be only physisorption and leads to minor and predictable modifications of the electronic structure. These changes in the electronic behavior of the host carbon nanotube are ruled by the relative positions of the molecular levels of the isolated molecule and both the valence and conduction bands of the perfect tube.

Item Type:	Article
Additional Information:	Times Cited: 1, Keywords:NONCOVALENT FUNCTIONALIZATION; SYSTEMS; PSEUDOPOTENTIALS; ISI:000231564500184
Schools and Departments:	School of Life Sciences > Chemistry
Depositing User:	Malcolm Heggie
Date Deposited:	06 Feb 2012 19:33
Last Modified:	22 May 2012 13:56
URI:	http://sro.sussex.ac.uk/id/eprint/21285

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