Effect of tube radius on the electronic and magnetic properties of finite boron nitride zigzag nanotubes using DFT

Electronic and magnetic properties of finite-boron nitride zigzag nanotubes (BNNTs) with n=3-10 are investigated using density functional theory (OFT) calculations. All structures are optimized at the B3LYP/6-31 G* level, then chemical shielding (CS) and electric field gradient (EFG) tensors are calculated at the B3LYP/6-31 G** level. Density of state (DOS) diagrams and calculation of the population of conduction electrons indicated that the conduction of BNNTs decreased with the increase in tube radius. In these models, CS tensors and quadrupole coupling constants (QCC) of nitrogen and boron nuclei are clearly sensitive to the nanotube radius. (C) 2011 Elsevier B.V. All rights reserved.