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Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes

Author

Listed:
  • Majed Alshammari

    (Physics Department, College of Science, Jouf University, Sakakah 11942, Saudi Arabia)

  • Turki Alotaibi

    (Physics Department, College of Science, Jouf University, Sakakah 11942, Saudi Arabia)

  • Moteb Alotaibi

    (Department of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia)

  • Ali K. Ismael

    (Department of Physics, Lancaster University, Lancaster LA1 4YB, UK)

Abstract

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 Sc 3 C 2 , Sc 3 N, and Er 3 N 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-C 80 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.

Suggested Citation

  • Majed Alshammari & Turki Alotaibi & Moteb Alotaibi & Ali K. Ismael, 2023. "Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes," Energies, MDPI, vol. 16(11), pages 1-9, May.
    • Handle: RePEc:gam:jeners:v:16:y:2023:i:11:p:4342-:d:1156191
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