Abstract
Using density functional theory, the electronic and adsorption behavior of CO and NO on borospherene is studied. The electronic and structural stability of borospherene is confirmed in terms of density of states spectrum and formation energy. The adsorption behavior is explored using adsorption energy, energy gap, charge transfer and average energy gap variation. The change in the projected density of states and charge transfer between CO and NO molecules and borospherene is observed upon adsorption of gas molecules. Moreover, the adsorption of NO molecules is found be to be more favorable rather than CO on borospherene. The adsorption site of CO and NO on borospherene is analyzed in atomistic level. The findings show that borospherene can be used for the development of chemical nanosensor to detect CO and NO molecules.
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.
