Structural characterizations and electronic properties of boron nitride nanotube crystalline bundles

The structural characterizations and electronic properties of aligned armchair single-walled boron nitride nanotube (BNNT) bundles are theoretically investigated. In the spontaneous bundling process, the cylindrical shapes of bundled BNNTs are preserved all along, whereas their diameters expand, then shrink, and return back to the initial dimensions. Owing to the nonuniform distribution of positive and negative charges among BNNTs, the multipole interaction in bundles is completely dependent upon the chirality of each BNNT and the arrangement of bundled BNNTs. The effect of intertube coupling on the dispersions of BNNT bundles is demonstrated. Our systematical simulations might be helpful for the understanding of potential applications of BNNT bundles in the nanometer manufacturing techniques such as doping, adsorption, and derivative synthesis.