Boron nitride nanotubes functionalized by a series of carbenes

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.