| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5385003 | Chemical Physics Letters | 2010 | 4 Pages |
Abstract
⺠Dispersion corrected DFT suitable for description of weak tube-alcohol interactions. ⺠Ethanol binds stronger to nanotubes than methanol. ⺠Endohedral adsorption site in carbon nanotubes is favoured over exohedral. ⺠Binding energies depend on tube diameter. ⺠Graphene-alcohol interaction is maximum for exo- and minimum for endo-complexes.
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Authors
Tobias Pankewitz, Wim Klopper,