Abstract
This paper presents atight bindingandab initiostudy of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities. The calculations performed using thetight bindingapproach show the existence of quasi-degenerate orbitals located around the Fermi level, thus suggesting the importance of high-qualityab initiomethods, capable of a correct description of the nondynamical correlation. Such approaches (Complete Active Space SCF and Multireference Perturbation Theory calculations) were used in order to get accurate ground and nearest excited-state energies, along with the corresponding spin multiplicities.
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.
