Abstract
Tight-binding molecular dynamics simulations were carried out to analyze the thermal stability of the tetrahedrane molecule inside the [60]fullerene cage over the temperature range T = 400 − 800 K. The temperature dependence of the endohedral complex lifetime to the moment of tetrahedrane decay was obtained from the numerical experiment. The height of the minimum energy barrier preventing the decomposition of the encapsulated tetrahedrane molecule was found to be similar for the isolated one. Possible channels and final products of its decomposition were also studied.
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.
