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pi-stacking interaction between carbon nanotubes and organic molecules

journal contribution
posted on 2023-06-07, 23:23 authored by F Tournus, S Latil, M I Heggie, J C Charlier
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.

History

Publication status

  • Published

Journal

Physical Review B

ISSN

1098-0121

Publisher

American Physical Society

Issue

7

Volume

72

Page range

0754311-5

Department affiliated with

  • Chemistry Publications

Notes

Times Cited: 1, Keywords:NONCOVALENT FUNCTIONALIZATION; SYSTEMS; PSEUDOPOTENTIALS; ISI:000231564500184

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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