A considerable potential advantage of manufacturing electric and thermoelectric devices using endohedral metallofullerenes (EMFs) is their ability to accommodate metallic moieties inside their cavities. Published experimental and theoretical works have explained the usefulness of this resilience feature for improving the electrical conductance and thermopower. Through thorough theoretical investigations of three EMF complexes employing three different metallic moieties involving Sc3C2, Sc3N, and Er3N and their configurations on a gold (111) surface, this research demonstrates that the thermoelectric properties of these molecular complexes can be tuned by taking advantage of the charge transfer from metallic moieties to Ih-C80 cages. Mulliken, Hirshfeld, and Voronoi simulations articulate that the charge migrates from metallic moieties to cages; however, the amount of the transferred charge depends on the nature of the moiety within the complex.
Bibliographical noteKAUST Repository Item: Exported on 2023-06-01
Acknowledgements: This work was supported by the Leverhulme Trust for Early Career Fellowship ECF-2020-638. This work was additionally funded by the European Commission FET Open projects 767187-QuIET and 766853-EFINED. M.A. (Majed Alshammari) and T.A. are grateful for the financial assistance from Jouf University (Saudi Arabia), M.A. (Majed Alshammari) and T.A. are thankful for computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. M.A. (Moteb Altoaibi) is grateful for the sported the Deanship of Scientific Research at Prince Sattam bin Abdulaziz University, Alkharj, SaudiArabia and the Saudi Ministry of Education. A.K.I. is grateful for financial assistance from Tikrit University (Iraq), and the Iraqi Ministry of Higher Education (SL-20).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
ASJC Scopus subject areas
- Computer Science(all)