Double-walled carbon nanocones: stability and electronic structure

Abstract

We have applied first-principles calculations, based on the density functional theory, to investigate the stability and electronic properties of double-walled carbon nanocones, 60°60°, 120°120° and 60°120° with different rotation angles between the walls. We have shown that the most favorable double-walled nanocone studied here is that of angles of 60°60°, with rotation angle of 36° and distance between apexes of 4.22 A. We have found that, the interaction between the walls of rotated double-walled nanocones introduce geometric distortion in gap states, such as in Fermi level. These results should have consequences on the field emission properties of double-walled carbon nanocones. Additionally, we also investigated the spin polarization of such structures, and we have found unpaired electrons, which induces a total spin from 1 and 1/2 for 60°60° and 60°120° double cones, respectively.