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PreprintCC BYChemRxiv

Computational Screening of Functional Nanocluster Precursors for Bottle-around-Ship Encapsulation in Metal-Organic Frameworks

  • Poonam1
  • Iñigo Iribarren1
  • Alessio Gagliardi1
  1. 1TUM School of Computation, Information and Technology, Technical University of Munich, Hans-Piloty-Straße 1, Garching, Germany, 85748
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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.

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Cite

BibTeXRIS
BibTeX
@misc{poonam2026computational,
  title = {{Computational Screening of Functional Nanocluster Precursors for Bottle-around-Ship Encapsulation in Metal-Organic Frameworks}},
  author = {Poonam and Iñigo Iribarren and Alessio Gagliardi},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008348/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008348/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Computational Screening of Functional Nanocluster Precursors for Bottle-around-Ship Encapsulation in Metal-Organic Frameworks
AU  - Poonam
AU  - Iñigo Iribarren
AU  - Alessio Gagliardi
PY  - 2026
DA  - 2026/09/04
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008348/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008348/v1
AB  - 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.
ER  -