{
  "abstract": "Monodisperse, Atomically Precise Nanoclusters (APNCs) exhibit distinct electronic and sizedependent properties, making them uniquely suited for catalysis, sensing, and drug delivery applications. However, their controlled synthesis remains a challenge since the existing methods struggle to reproducibly achieve atomic-level precision in their composition and geometry. Metal-Organic Frameworks (MOFs), particularly Zeolitic Imidazolate Frameworks (ZIFs) such as ZIF-8, have emerged as powerful templates for directing APNC synthesis via the bottle-around-ship strategy, in which the MOF framework self-assembles around the pre-formed Nanocluster Precursor (NCP). However, despite considerable experimental progress, no predictive framework exists to determine a priori which NCP-MOF combinations will undergo successful encapsulation and therefore yield well-defined monodisperse APNCs. Here, we develop a computational hierarchical screening workflow that systematically examines the chemical and structural factors that govern successful encapsulation of NCPs. The workflow evaluates four parameters: (i) ground-state spin multiplicity of NCPs, (ii) intrinsic structural stability of isolated NCPs, (iii) spatial compatibility of NCPs within the MOF cavity, and (iv) host-guest interaction energies along with the resulting structural responses in NCP@ZIF-8 composite systems. Applying this workflow to a chemically diverse NCP set spanning Chini-type, Pt-browns, and bimetallic Pt(M) carbonyl clusters, we correctly identify successfully encapsulated precursors. Overall, our strategy offers a cheap transferable route for screening existing and new NCP-MOF combinations.",
  "abstract_shown": true,
  "affiliations": [
    "TUM School of Computation, Information and Technology, Technical University of Munich, Hans-Piloty-Straße 1, Garching, Germany, 85748"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Poonam",
      "orcid": "0000-0002-5575-1675"
    },
    {
      "affs": [
        0
      ],
      "name": "Iñigo Iribarren"
    },
    {
      "affs": [
        0
      ],
      "name": "Alessio Gagliardi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/egkeeqbrdp7er.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008348/v1",
  "fulltext_url": null,
  "id": "egkeeqbrdp7er",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008348/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",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7208791365",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008348/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-04",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/egkeeqbrdp7er.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008348",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008348/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "Computational Screening of Functional Nanocluster Precursors for Bottle-around-Ship Encapsulation in Metal-Organic Frameworks",
  "title_text": "Computational Screening of Functional Nanocluster Precursors for Bottle-around-Ship Encapsulation in Metal-Organic Frameworks",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/egkeeqbrdp7er",
  "venue": "ChemRxiv",
  "versions": []
}