Abstract
The electronic structures and molecular properties of pristine and nitrogen-doped zigzag (6,0) and armchair (4,4) silicon-carbide nanotubes (SiCNTs) were studied by density functional theory. Geometry optimizations indicate that the nanotubes can still retain their circular cross section after N-doping. The influence of N-substitution in zigzag nanotube is more notable than that in armchair nanotube, which is achieved near the N-doped layer. According to our results, the characteristic surface patterns and evaluated surface reactivity descriptors are considerably influenced by N-substitution. Moreover, our results reveal that the influence of different N-doping on the properties of the electronic structure of the (6,0) and (4,4) SiCNTs could be detected by the values of 13C and 29Si chemical shifts.
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.
