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Stability of the (3,0) BNNT. (a) Total energy per atom of some small BNNTs against released duration by AM1 quantum mechanics based molecular dynamics simulations. (b) Total energy per atom of the (3,0) BNNT obtained by LDA and GGA vs the uncurling angle that is illustrated in the inset, where the red (gray) and blue (dark) balls represent the N and B atoms, respectively. (c) Binding energy vs the uncurling distance for the (3,0) inside a (11,0) BNNT.
Optimized geometry of the (3,0) BNNT. (a) The axial and (b) the side views of the tube geometry. and denote the diameters of the two cylinders formed by the N and B atoms, respectively.
(a) Band structures of the (3,0) BNNT. Dot lines denote the band structures of the (3,0) BNNT without geometry optimization. The insets show the charge density of the NFE states, where the solid black circles denote the atomic positions. (b) Slice of charge density and isosurfaces of the states in a plane parallel to the tube axis and across the middle of the nanotubes with (top) and without (bottom) structural relaxation. The color range maps the value of the charge density as shown in the middle bar.
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