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The electronic and structural properties of ultra small-diameter (3,0) and (4,0) zigzag and (2,2) and (3,3) armchair models of boron nitride nanotubes (BNNTs) are investigated by density functional theory (DFT) calculations. The atomic geometries of the considered models are optimized and then the electric field gradient (EFG) tensors are calculated at the sites of boron-11 and nitrogen-14 nuclei...
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