Halide-Encapsulated C24 Fullerenes as Molecular Redox Hosts for Alkali Metals : A Density Functional Theory Study
Abstract
Halide-encapsulated C24 fullerenes were systematically investigated as molecular anode materials for alkali metal-ion batteries (M = Li, Na, K) using density functional theory (DFT). While pristine C24 cages interact with neutral alkali atoms, they fail to stabilize the oxidized M + state, resulting in unfavorable thermodynamics and negative anode potentials. In contrast, encapsulation of halide anions (F -and Cl -) induces charge redistribution within the carbon framework, significantly enhancing cation stabilization and converting negative voltages into positive anode potentials.
Among the investigated systems, X -@ C24-46 (X=F, Cl) exhibits the best electrochemical performance, with predicted voltages up to 3.41 V for Na/F⁻@ C24-46 and 3.40 V for Li/Cl -@ C24-46. The predicted trends are consistent across B3LYP, CAM-B3LYP, and HSEH1PBE functionals, confirming the robustness of the results. These findings demonstrate that internal halide encapsulation is an effective strategy for activating C24 fullerenes toward alkali-metal storage applications.
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BibTeX
@article{narimani2026halideencapsulated,
title = {{Halide-Encapsulated C24 Fullerenes as Molecular Redox Hosts for Alkali Metals : A Density Functional Theory Study}},
author = {Parvin Narimani and Zeinab Biglari and Mehdi Sahihi},
journal = {Journal of Molecular Graphics and Modelling},
year = {2026},
month = oct,
doi = {10.1016/j.jmgm.2026.109500},
url = {https://uca.hal.science/hal-05781619v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Halide-Encapsulated C24 Fullerenes as Molecular Redox Hosts for Alkali Metals : A Density Functional Theory Study
AU - Parvin Narimani
AU - Zeinab Biglari
AU - Mehdi Sahihi
PY - 2026
DA - 2026/10/06
JO - Journal of Molecular Graphics and Modelling
DO - 10.1016/j.jmgm.2026.109500
UR - https://uca.hal.science/hal-05781619v1
AB - Halide-encapsulated C24 fullerenes were systematically investigated as molecular anode materials for alkali metal-ion batteries (M = Li, Na, K) using density functional theory (DFT). While pristine C24 cages interact with neutral alkali atoms, they fail to stabilize the oxidized M + state, resulting in unfavorable thermodynamics and negative anode potentials. In contrast, encapsulation of halide anions (F -and Cl -) induces charge redistribution within the carbon framework, significantly enhancing cation stabilization and converting negative voltages into positive anode potentials. Among the investigated systems, X -@ C24-46 (X=F, Cl) exhibits the best electrochemical performance, with predicted voltages up to 3.41 V for Na/F⁻@ C24-46 and 3.40 V for Li/Cl -@ C24-46. The predicted trends are consistent across B3LYP, CAM-B3LYP, and HSEH1PBE functionals, confirming the robustness of the results. These findings demonstrate that internal halide encapsulation is an effective strategy for activating C24 fullerenes toward alkali-metal storage applications.
SN - 1093-3263
ER -