Abstract
The aim of this paper is to demonstrate a new material of a capped graphyne nanotube with sp–sp2 hybridization. In order to prove the possible existence of this structure, frequency, binding energy and kinetic stability calculations are carried out by means of density functional theory (DFT) calculation and molecular dynamics (MD) confirmation. For the understanding of the geometric structure and electronic properties, C–C bond lengths of this structure are analyzed. The energy gap between the highest occupied molecular orbital (HOMO) state and the lowest unoccupied molecular orbital (LUMO) state is calculated, and electrostatic potential (ESP) derived charges and local electron density distributions of the capped graphyne nanotube are explored. In addition, the changing trend of energy gap with the increasing electric field is used to describe the field emission properties of the structure. Finally, we calculate work functions and ionization potentials under the different electric fields to estimate potential field emission properties directly.
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.
