In this work are studied the electronic and structural properties of armchair boron nitride/carbon nanotubes using first principles calculations. The density functional within the generalized gradient approximation (HSEh1PBE-GGA) is used. For each composition, different bonding schemes for the construction of the hybrid systems were employed. Among them, structural stability with neutral charge was determined for the following compositions: T1: B₄₀N₃₅C₇₅H₂₀, T2: B₃₅N₄₀C₇₅H₂₀, T3: B₃₇N₃₈C₇₅H₂₀, T4 : B₃₇N₃₇C₇₆H₂₀, and T7: B₃₅N₃₅C₈₀H₂₀. All these hybrid nanotubes have high polarity; the T3, T4 and T7 are semiconductors: whereas T1 and T2 are conductor in character. The formers also have magnetic behavior. These properties together with a low-chemical potential suggest applications as nano-vehicle for drug delivery. These mixed nanotubes also have potential applications in the electronic devices based on the small work function.

The structural stability, electronic and magnetic properties of novel boron carbide and carbon nitride fullerenes, of chemical compositions: C₃₆B₂₄ and C₂₄B₃₆ (CBF) and C₃₆N₂₄ and C₂₄N₃₆ (CNF), rich in carbon, boron and nitrogen atoms, were determined by means of density functional theory based-methods. Calculations were done using a exchange–correlation functional developed by Heyd-Scuseria-Ernzerhof, within the generalized gradient approximation (HSEh1PBE-GGA) in concert with 6–311G(d,p) basis sets. The DFT simulation results for the neutrals, cations and anions reveal structural stability for the four chosen compositions. Several spin multiplicities were determined for each system. Although distorted, the located low-lying states preserve the basic fullerene features. In the addressed compositions, the lowest energy structures occur for the anions, which behave as semi-metallic and magnetic nanomaterials. Indeed, they have HOMO-LUMO gaps of 0.55, 0.66, 0.34 and 2.17 eV and 3.0, 5.0, 1.0 and 3.0 magneton bohrs, respectively. These CB and CN hybrid fullerenes show high polarity and low-chemical reactivity. Additionally, they have low-work functions, which is crucial for the design of electronic devices.