Abstract
Calculations of molecular aggregation using Fraga's intennolecular potential plus dispersion energy term were performed for dimers, trimers and tetramers of coronene. The program (AMYR) was adapted in order to include geometry optimization of more than one pair of systems. The results indicate that the most stable dimer corresponds to a stacked-displaced structure (stk-d). Trimers prefer a geometrical configuration where the coronenes are ordered in a helical way. Tetramers stabilize in a compact structure where four stk-d interactions occur. Based on these results general trends for larger systems are proposed.
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.
