Intrinsic defects in zig-zag BN nanotubes, including single vacancy, divacancy, and Stone-Wales defects, were systematically investigated using density functional calculation. It was found that the structural configurations and formation energies of the topological defects in considered tubes were dependent on tube diameter. The results demonstrate that such size-dependent properties were originated from the strong curvature effect in BN nanotubes. Furthermore, the scanning tunnelling microscope images of intrinsic defects in the BN nanotubes were predicted.

Theoretical Study of Size-Dependent Properties of BN Nanotubes with Intrinsic Defects. G.Y.Gou, B.C.Pan, L.Shi: Physical Review B, 2007, 76[15], 155414 (6pp)