(3,3)4 Armchair Carbon Nanotube in Connection with PNP and NPN Junctions: Ab Initio and DFT-Based Studies

Abstract

Possible ways for manipulating carbon nanotubes (CNTs) with PNP and NPN junctions are studied using Restricted Hartree-Fock and density functional theory. Electronic structure calculations with structure optimizations have been performed for the (3,3)4 armchair single-walled carbon nanotube (SWCNT) complexed with BNNB group (PNP junction) and NBBN group (NPN junction). In this study it is an investigation presented on effects of those junctions on SWCNTs that is on its electronic structure: 1) There are four types of carbon atoms (3,3)4 armchair SWCNT, and 2) NMR parameters and electronic configuration have been distributed when PNP and NPN junctions are connected to the SWCNT.