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Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies

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Abstract

Incorporation of noble metal into metal–organic frameworks (MOFs) provides an opportunity to fine tune the structure and electronic properties of MOFs materials for many applications. Periodic density functional theory has been used to understand the nature of gold nanoparticle Aun cluster (n = 2, 4, 6, 8, 10, 12 and 14) inside zirconium-based MOFs (MOF-801). The Aun clusters were located inside the octahedral and tetrahedral pore of MOF-801 inducing confinement effect toward the structure of Aun cluster. Various parameters were calculated including the adsorption energy, deformation energy, density of states and intermolecular interaction between Aun cluster and MOF-801 surfaces. The studies indicate that the adsorption of Aun cluster is overall exothermic, and the Aun cluster inside the tetrahedral cage provides a higher stabilization energy. However, the presence of Aun cluster also induces deformation energy toward the MOF-801 structure. The binding sites of Aun cluster on the surface of MOF-801 has been assessed using the independent gradient model to unveil possible intermolecular forces between the host and guest system. The electronic bandgap has been assessed showing the possibility to modulate the bandgap energy by increasing the size of Aun cluster.

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Acknowledgements

The authors gratefully thanks to the support from the Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada .

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Funding was provided by Department of Chemistry, Universitas Gadjah Mada

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  1. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Bulaksumur, Yogyakarta, 55281, Indonesia

    Fajar Inggit Pambudi & Muhammad Rifqi Najib

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FIP contributed to conceptualization, methodology, formal analysis, investigation, writing—original draft, and supervision. MRN contributed to formal analysis, investigation, writing—review & editing.

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Correspondence to Fajar Inggit Pambudi.

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Pambudi, F.I., Najib, M.R. Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies. Theor Chem Acc 142, 82 (2023). https://doi.org/10.1007/s00214-023-03030-8

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