Stability and electronic properties of armchair boron nitride/carbon nanotubes

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.