6533b827fe1ef96bd1286653

RESEARCH PRODUCT

Effect of type, size and deformation on the polarizability of carbon nanotubes from atomic increments

F. Torrens

subject

Materials scienceMechanical EngineeringAb initioBioengineeringGeneral ChemistryCarbon nanotubeDeformation (meteorology)CurvatureMolecular physicsStandard enthalpy of formationlaw.inventionCondensed Matter::Materials ScienceDipoleZigzagMechanics of MaterialslawPolarizabilityComputational chemistryAtomGeneral Materials SciencePhysics::Atomic PhysicsComposite materialElectrical and Electronic Engineering

description

The interacting induced dipole polarization model is used for the calculation of the dipole–dipole polarizability α. The method is tested with single-wall carbon nanotubes (SWNTs) as a function of nanotube radius and elliptical deformation. The results are similar to ab initio reference calculations. For the zigzag tubes, the polarizability follows a remarkably simple law. The calculations effectively differentiate among SWNTs with increasing radial deformations. The polarizability and related properties can be modified continuously and reversibly by the external radial deformation. These results suggest a technology in which mechanical deformation can control chemical properties of the carbon nanotubes. Different effective polarizabilities are calculated for the atoms at the highest and lowest curvature sites. The calculations efficiently differentiate between the effective polarizabilities of the highest and lowest curvature sites. MOPAC-AM1 heat of formation per C atom shows that SWNT hydrocarbons (SWNTHCs) are less stable than planar acenes. SWNTHCs are stabilized and acenes are destabilized with increasing number of vertices. For SWNTs, the ratio of trivalent/divalent vertices is greater than that for the corresponding planar acenes.

https://doi.org/10.1088/0957-4484/15/4/027