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

Majed Alshammari, Turki Alotaibi, Moteb Alotaibi and Ali K. Ismael ()
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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

Energies, 2023, vol. 16, issue 11, 1-9

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.

Keywords: thermoelectric; power factor; EMFs; charge transfer; EMF complex (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
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