Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field.

摘要: The static polarizabilities of a series zigzag single walled carbon nanotubes [(m, 0) with m ≠ 3n for = 7–25] were computed by the coupled perturbed Kohn-Sham (CPKS) method recently implemented in periodic CRYSTAL code. This makes it possible to compute both longitudinal and transverse same approach including local field depolarization effects whole investigated nanotubes. To quantify these effects, unscreened also calculated within linear response theory using Sum Over States (SOS) method. Our results confirmed inverse-square dependence on bandgap which are found weakly affected crystalline orbital relaxation. On other hand, comparison between screened (Sum States) permit calibrate more precisely classical correction Benedict et al. (Phys Rev B, 1995, 52, 8541) must be applied include effect at SOS level. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011