Boron nitride nanotubes functionalized by a series of carbenes

Abstract

We systematically studied the structural, energetic and electronic properties of zigzag boron nitride nanotubes (BNNTs) functionalized by a class of substituted carbenes (CR₂) where R = H, F, Cl, CH₃, CN and NO₂ on different absorption sites using density functional theory. For R = H, F and Cl, the open structure is preferred with a BNNT sidewall bond cleavage, while for R = CH₃ and CN, a competition between the open and closed cyclopropane-like three-membered ring (3MR) structure occurs. Interestingly, for R = NO₂ we find a novel double five-membered ring (5MR) structure with high reaction stability. This new structure cannot be found in BNNTs’ alternative carbon nanotubes (CNTs). In addition, the electronic properties of BNNTs functionalized with carbenes are hardly changed for R = H, F, Cl, CH₃ and CN, but are significantly affected when R = NO₂ due to the heterocyclic double 5MR structure.