Structural and electronic properties of double-walled boron nitride nanocones

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 95; pp. 125 - 131
• Main Authors: Brito, E., Silva, T.S., Guerra, T., Leite, L., Azevedo, S., Freitas, A., Kaschny, J.R.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2018
• Subjects: Boron nitride; Carbon; First-principles calculations; Nanocones; Boron nitride; First-principles calculations; Carbon; Nanocones
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2017.09.019

First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment. [Display omitted] •Yam angle, apexes distance and defective line composition affect the electronic properties.•Most of the electronic charge density is located in the defective lines.•Only the DWBNNCCN structure shows a net spin charge density.