Abstract
We investigated binding of hydrogen atoms to small polycyclic aromatic hydrocarbons (PAHs)--i.e., graphene dots with hydrogen-terminated edges--using density functional theory and correlated wavefunction techniques. We considered a number of PAHs with three to seven hexagonal rings and computed binding energies for most of the symmetry unique sites, along with the minimum energy paths for significant cases. The chosen PAHs are small enough to not present radical character at their edges, yet show a clear preference for adsorption at the edge sites which can be attributed to electronic effects. We show how the results, as obtained at different levels of theory, can be rationalized in detail with the help of a few simple concepts derivable from a tight-binding model of the π electrons.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.