Abstract
The crystalline orbital-NDO method is applied to regular chemisorption of atomic hydrogen on a graphite monolayer and further features of this method are discussed, especially as concerning truncation in direct lattice sums. Particular attention is given to the balance of Coulomb terms at relatively short distances. The surface phases allowed by the graphite symmetry for hydrogen atoms chemisorbed at equivalent positions in the hydrogen/carbon atomic ratios 1 2 , 1 1 and 3 2 are discussed in terms of adsorption energy and electron charge distribution, duly taking into account the substrate relaxation. The greatest adsorption energy is shown by the 1 1 phase, with formation of typical CH chemical bonds. An even greater stability is shown by a phase having the same overall composition in which the graphite monolayer is attacked on both sides by atomic hydrogen, giving rise to a “chair” structure of carbon rings similar to that in cyclohexane. Such a phase could be of interest for inclusion and exfoliation processes possibly occurring in graphite demolition.
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.
