Abstract
ABSTRACTUsing different density functional theory methods, covalent functionalization of C20 fullerene with the NO2 molecule in terms of energy, geometry, and electronic properties was investigated. It was found that the molecule has strongly chemisorbed on the fullerene surface with Gibbs free energies in the range of −25.23 to −33.07 kcal/mol at the PBE level and −21.03 to −37.95 kcal/mol at the B3LYP level. The HOMO–LUMO gap of the fullerene has changed significantly upon the NO2 adsorption. The Fermi‐level energy and work function of the fullerene are decreased, which may facilitate the field electron emission from the fullerene surface. The present results are expected to provide a useful guidance for the adsorption of NO2, generation of the new hybrid compounds, and other applications.
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.
