Abstract
Effect of functionalization of BN-doped (6,3) Chiral single walled carbon nanotubes by different nitrogen containing nucleophilic groups on their electronic properties was investigated by DFT method at B3LYP level of the theory. The binding energies for all the studied systems were between −8.70 and −15.06 kcal/mol and are in the order imidazole > Pyrazole > ammonia > pyridine, which is analogous to the pKa. Imidazole attached tube shows a smaller energy gap, 1.50 eV, respect to an isolated BN-doped (6,3) Chiral single walled carbon nanotube, 1.64 eV. For the other situations, change of the energy gaps was not considerable, which is in agreement with the results obtained for the densities of states. The natural bond orbital analysis was performed.
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 callMore From: Physica E: Low-dimensional Systems and Nanostructures
Disclaimer: 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.
