Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes
نویسندگان
چکیده
A considerable potential advantage of manufacturing electric and thermoelectric devices using endohedral metallofullerenes (EMFs) is their ability to accommodate metallic moieties inside cavities. Published experimental theoretical works have explained the usefulness this resilience feature for improving electrical conductance thermopower. Through thorough investigations three EMF complexes employing different involving Sc3C2, Sc3N, Er3N configurations on a gold (111) surface, research demonstrates that properties these molecular can be tuned by taking charge transfer from Ih-C80 cages. Mulliken, Hirshfeld, Voronoi simulations articulate migrates cages; however, amount transferred depends nature moiety within complex.
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ژورنال
عنوان ژورنال: Energies
سال: 2023
ISSN: ['1996-1073']
DOI: https://doi.org/10.3390/en16114342