Chemisorption of single fluorine atoms on the surface of zigzag single-walled carbon nanotubes: A model calculation
β Scribed by Vl.A. Margulis; E.E. Muryumin
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 234 KB
- Volume
- 390
- Category
- Article
- ISSN
- 0921-4526
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## Abstract Linearly conjugated benzene rings (acenes), beltβshape molecules (cyclic acenes) and model single wall carbon nanotubes (SWCNTs) were fully optimized at the unrestricted level of density functional theory (UB3LYP/6β31G\*). The models of SWCNTs were selected to get some insight into the
Making use of the continuum model, the phonon density of states (PDOS) are calculated analytically for singlewalled carbon nanotubes (SWNT). Neglecting the interaction between twisting and longitudinal stress, the phonon dispersion relations are also determined analytically. The frequency of the bre