Geometries and stabilities of transition metals doped perfect and Stone-Wales defective armchair (5,5) boron nitride nanotubes

The binding abilities of transition metals (TMs) (TMs = Ni, Pd, and Pt) on perfect and Stone-Wales (SW) defective armchair (5,5) single-walled boron nitride nanotubes (BNNTs) were investigated using density functional theory method at the B3LYP/LanL2DZ level. The geometrical parameters and electronic properties of all BNNTs doped with TM atoms are reported. The strongest binding energy of Ni doped on SW defective BNNT of -91.87 kcal/mol was found. The binding abilities of the most stable of TMs on the BNNTs are in order: Ni/SW2-BNNT(Z(N)) > Pt/SW2-BNNT(Z(B)) > Pd/SW2-BNNT(Z(B)). In all case, energy gaps of MTs doped perfect and defective BNNTs are obviously lower than their undoped nanotubes.