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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 CharlierThe 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 BISSN
1098-0121Publisher
American Physical SocietyExternal DOI
Issue
7Volume
72Page range
0754311-5Department affiliated with
- Chemistry Publications
Notes
Times Cited: 1, Keywords:NONCOVALENT FUNCTIONALIZATION; SYSTEMS; PSEUDOPOTENTIALS; ISI:000231564500184Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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