Effect of size and deformation on polarizabilities of carbon nanotubes from atomic increments

The interacting induced-dipole polarization model implemented in program POLAR is used for the calculation of the polarizability α. The method is tested with single-wall carbon nanotubes (SWNTs) as a function of radius and elliptical deformation. This work gives a partial success with the application of POLAR when compared with reference calculations performed with program PAPID. α follows a simple law. PAPID differentiates more effectively than POLAR among SWNTs with increasing radial deformation, a can be modified reversibly by external radial deformation. Different effective αeff are calculated for the atoms at the highest and lowest curvature sites. The difference between POLAR and PAPID is due to the different parameterization scheme used for the initial atomic polarizabilities.

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