Abstract
Different configurations for BN nanocones with240° disclination are analysed through first-principles calculations based on the density-functionaltheory. The studied cone tips involve either four pentagons with two homonuclear bonds ortwo squares and two hexagons with no homonuclear bonds. The structures are bothterminated by two three-coordinated atoms. Cohesive energy results show that the coneterminated in pentagons is slightly energetically preferred. The influence of a1.7 V Å−1 external electric field, applied along the axis, on the structural changes and chargedistributions is analysed. The responses of the charge distributions to the external electricfield demonstrate the main role played by the B atoms for the applications of BN cones asprobes in electronic microscopy as well as field emitters.
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