The influence of the tip structure and the electric field on BN nanocones

Different configurations for BN nanocones with 240° disclination are analysed through first-principles calculations based on the density-functional theory. The studied cone tips involve either four pentagons with two homonuclear bonds or two squares and two hexagons with no homonuclear bonds. The structures are both terminated by two three-coordinated atoms. Cohesive energy results show that the cone terminated in pentagons is slightly energetically preferred. The influence of a 1.7 V Å(-1) external electric field, applied along the axis, on the structural changes and charge distributions is analysed. The responses of the charge distributions to the external electric field demonstrate the main role played by the B atoms for the applications of BN cones as probes in electronic microscopy as well as field emitters.