Abstract
The Sm-containing endohedral metallofullerene (EMF) Sm@C94 has been investigated by quantum chemical and statistical thermodynamic methods. Sm@C1(153491)-C94 and Sm@C3v(153493)-C94 which both satisfy the isolated-pentagon rule (IPR) are exposed to possess considerable thermodynamic stabilities within the fullerene-formation temperature region (500⿿3000K). Sm@C3v(153493)-C94 has been indeed determined experimentally, and a novel structure, Sm@C1(153491)-C94, is reported for the first time. These two isomers are related by a single Stone⿿Wales transformation. Meanwhile, frontier molecular orbital, natural electron configuration, and Mayer bond order analyses were employed to uncover their electronic properties. In addition, their optical spectra were simulated to support experimental identification and characterization.
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.
