Density functional study of zigzag BN nanotubes with equivalent ends

A density functional theory (DFT) study was performed on representative model of zigzag boron nitride nanotubes (BNNTs) with equivalent ends. Two models of (6,0) BNNTs were considered in the calculations in which a belt composed of carbon atoms was substituted instead of boron and nitrogen atoms in the middle of the nanotube. Hence, model 1 was created with two equivalent B-ends and model 2 was created with two equivalent N-ends. The optimization process and also the calculated electric field gradient (EFG) tensors in two models of BNNT remarkably revealed that the electronic structure properties of those nuclei located at the end of nanotube are duplicated in the considered models of BNNTs. The calculations were performed at the level BLYP method and 6-31G* standard basis set using GAUSSIAN 98 package of program.