Applied Surface Science, Vol.428, 171-176, 2018
Electronic properties of prismatic modifications of single-wall carbon nanotubes
The article shows the possibility of target modifying the prismatic single-walled carbon nanotubes (SWC-NTs) by regular chemisorption of fluorine atoms in the graphene surface. It is shown that the electronic properties of prismatic SWCNT modifications are determined by the interaction of pi- and rho(in-plane)-electron conjugation in the carbon- conjugated subsystems (tracks) formed in the faces. The contributions of pi- and rho(in-plane)-electron conjugation depend on the structural characteristics of the tracks. It was found that the minimum of degree deviation of the track from the plane of the prism face and the maximum of the track width ensure the maximum contribution of the pi-electron conjugation, and the band gap of the prismatic modifications of the SWCNT tends to the band gap of the hydrocarbon analog of the carbon track. It is established that the maximum of degree deviation of the track from the plane of the prism face and the maximum of track width ensure the maximum contribution of the rho(in-plane) electron interface, and the band gap of the prismatic modifications of the SWCNT tends to the band gap of the unmodified carbon nanotube. The calculation of the model systems has been carried out using an ab initio HartreeFock method in the 3-21G basis. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Carbon nanotubes;Prismatic modifications;Regular chemisorption;Conjugated carbon subsystema