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

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes. / Alshammari, Majed; Alotaibi, Turki; Alotaibi, Moteb et al.
In: Energies, Vol. 16, No. 11, 4342, 26.05.2023.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Alshammari, M, Alotaibi, T, Alotaibi, M, Ismael, AK & Enescu, D (ed.) 2023, 'Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes', Energies, vol. 16, no. 11, 4342. https://doi.org/10.3390/en16114342

APA

Alshammari, M., Alotaibi, T., Alotaibi, M., Ismael, A. K., & Enescu, D. (Ed.) (2023). Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes. Energies, 16(11), Article 4342. https://doi.org/10.3390/en16114342

Vancouver

Alshammari M, Alotaibi T, Alotaibi M, Ismael AK, Enescu D, (ed.). Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes. Energies. 2023 May 26;16(11):4342. doi: 10.3390/en16114342

Author

Alshammari, Majed ; Alotaibi, Turki ; Alotaibi, Moteb et al. / Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes. In: Energies. 2023 ; Vol. 16, No. 11.

Bibtex

@article{89fbff7a919b4a77bb586791c0cfe1bf,
title = "Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes",
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 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.",
keywords = "EMF complex, power factor, charge transfer, EMFs, thermoelectric",
author = "Majed Alshammari and Turki Alotaibi and Moteb Alotaibi and Ismael, {Ali K.} and Diana Enescu",
year = "2023",
month = may,
day = "26",
doi = "10.3390/en16114342",
language = "English",
volume = "16",
journal = "Energies",
issn = "1996-1073",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "11",

}

RIS

TY - JOUR

T1 - Influence of Charge Transfer on Thermoelectric Properties of Endohedral Metallofullerene (EMF) Complexes

AU - Alshammari, Majed

AU - Alotaibi, Turki

AU - Alotaibi, Moteb

AU - Ismael, Ali K.

A2 - Enescu, Diana

PY - 2023/5/26

Y1 - 2023/5/26

N2 - 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.

AB - 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.

KW - EMF complex

KW - power factor

KW - charge transfer

KW - EMFs

KW - thermoelectric

U2 - 10.3390/en16114342

DO - 10.3390/en16114342

M3 - Journal article

VL - 16

JO - Energies

JF - Energies

SN - 1996-1073

IS - 11

M1 - 4342

ER -