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

Year: 2026
Type: preprint
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.
Source: ChemRxiv
DOI: 10.26434/chemrxiv.15008348/v1
Language: English
Field: Chemistry
Open Access status: green
OpenAlex ID: W7208791365
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