{
  "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.\n\nAmong 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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "name": "Parvin Narimani"
    },
    {
      "name": "Zeinab Biglari"
    },
    {
      "name": "Mehdi Sahihi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ebbz7c17aekqt.bib",
  "cited_by": 0,
  "doi": "10.1016/j.jmgm.2026.109500",
  "fulltext_url": null,
  "id": "ebbz7c17aekqt",
  "issns": [
    "1093-3263"
  ],
  "landing_url": "https://uca.hal.science/hal-05781619v1",
  "language": "en",
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "hal",
      "1.chim.theo"
    ],
    [
      "openalex",
      "2208|Advancements in Battery Materials"
    ]
  ],
  "openalex": "W7166134599",
  "pdf_url": "https://uca.hal.science/hal-05781619/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-06",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/ebbz7c17aekqt.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:49Z",
      "native_id": "hal-05781619",
      "source": "hal",
      "url": "https://uca.hal.science/hal-05781619v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "hal:1.chim.theo",
      "subfield": "theoretical"
    }
  ],
  "title": "Halide-Encapsulated C24 Fullerenes as Molecular Redox Hosts for Alkali Metals : A Density Functional Theory Study",
  "title_text": "Halide-Encapsulated C24 Fullerenes as Molecular Redox Hosts for Alkali Metals : A Density Functional Theory Study",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:49Z",
  "url": "https://research.draconitic.com/paper/ebbz7c17aekqt",
  "venue": "Journal of Molecular Graphics and Modelling",
  "versions": []
}