Abstract
We examine the electronic properties of the hydrated C60 fullerene under ambient conditions using a sequential Monte Carlo/density functional theory scheme. In this procedure, the average electronic properties of the first hydration shell of C60 equilibrate for ca. 40 uncorrelated configurations of the fullerene aqueous solution. We obtain a systematic red-shift of 0.8 eV in the band gap of the hydrated system, which is mainly attributed to the thermal fluctuations of the aqueous environment.
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.