Abstract
We have performed first-principles computations to investigate the adsorption properties of the N2O on the outer surfaces of H-capped single-walled AlN and AlP nanotubes (SWAlNNTs and SWAlPNTs). Binding energy corresponding to the most stable configuration (O-side) of N2O on the AlNNTs is found to be −25.37kJmol−1, which is not typical for the chemisorption process. For the N2O/AlNNTs complexes, the energy gaps, dipole moments, natural atomic orbital occupancies and global indices are calculated. The computed density of states (DOSs) reveals that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Finally, we clarify that AlNNTs plays an important role as a suitable sensor.
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.
