{
  "abstract": "Using density functional theory (DFT) and ab initio molecular dynamics (AIMD), we investigated the structural stability, electronic properties, and gas adsorption behaviour of AlN-and BP-doped quasi-2D C60 fullerene networks (C58AlN and C58BP). Both heteroatom-pair substitutions maintain structural and thermal stability. Dopant chemistry strongly governs adsorption preferences: C58AlN exhibits robust binding (CO2:-2.79 eV, H2O:-1.27 eV, N2:-0.50 eV), whereas C58BP shows weak interactions. Charge analysis confirms significant electronic redistribution during adsorption. Crucially, adsorption strength does not dictate sensing performance; N2 triggers the highest conductivity modulation despite weaker adsorption. Overall, heteroatom-pair engineering offers a valuable strategy to tune gas capture and sensing capabilities in fullerene-based 2D materials.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "University of Allahabad"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Poonam Devi"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Neetu Yadav"
    },
    {
      "name": "VIVEK KUMAR YADAV",
      "orcid": "0000-0002-9142-4567"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2z1r1kq78jnrd.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009973/v1",
  "fulltext_url": null,
  "id": "2z1r1kq78jnrd",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009973/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1605|Fullerene Chemistry and Applications"
    ]
  ],
  "openalex": "W7220650795",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-06",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/2z1r1kq78jnrd.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15009973",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009973/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1605|Fullerene Chemistry and Applications",
      "subfield": "organic"
    }
  ],
  "title": "Dopant-Controlled Gas Adsorption and Electronic Response in AlN-and BP-Doped Two-Dimensional Fullerene Networks: A DFT and Ab Initio Molecular Dynamics Study",
  "title_text": "Dopant-Controlled Gas Adsorption and Electronic Response in AlN-and BP-Doped Two-Dimensional Fullerene Networks: A DFT and Ab Initio Molecular Dynamics Study",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/2z1r1kq78jnrd",
  "venue": "ChemRxiv",
  "versions": []
}