Abstract
We have performed first-principle calculations to investigate the adsorption behavior of the CN radical (CåN) on the external surface of H-capped Al-doped (6, 0) zigzag single-walled BN nanotubes (BNNT). We calculated the bond length, gap energies, dipole moments, and electronic properties of the CN on the exterior surface of SWBNNT. Binding energy corresponding to the most stable configuration of CN radical on AlN-doped BNNT is found to be −471.73kJmol−1. The calculated density of states (DOS) reveals that there is a significant orbital hybridization between CN and Al-doping species in the adsorption process being evidence of an exothermic process. The results indicate that BNNT could be a suitable sensor.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
