Abstract
The first-principle technique has been utilized to investigate the self-assembly process of 2,7-dibromopyrene (Br2Py) molecules in forming monolayers. Based on Br-H adsorption and Br-Br repulsion, Br2Py molecules form two molecular chains and one molecular cluster, which then lead to the formation of four possible monolayers. CASTEP calculation demonstrates that both the molecular chains and monolayers are all the self-assembly system, with the structural parameters of the monolayers being consistent with existing literature. Electron density analysis on these molecular chains and monolayers validates the Br-H adsorption and Br-Br repulsion. Furthermore, the probability for formation of monolayers is presented. It is evident that while the atomic structure of a Br2Py monolayer is primarily influenced by intermolecular interactions, there exists a certain selectivity for film-forming on Au(111), Ag(111) and Cu(111) surfaces.
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.
