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Density Functional Theory Investigation on the Nucleation and Growth of Small Palladium Clusters on a Hyper-Cross-Linked Polystyrene Matrix

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    Density Functional Theory Investigation on the Nucleation and Growth of Small Palladium Clusters on a Hyper-Cross-Linked Polystyrene Matrix
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    † Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Viale delle Scienze, Parco d’Orleans II, Ed. 17, 90128 − Palermo, Italy
    ‡ Department of Biotechnology and Chemistry, Tver Technical University, Tver 170026, Russian Federation
    *E-mail: [email protected]. Phone: +39-091-23897975. Fax: +39-091-590015.
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2014, 118, 36, 21006–21013
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    https://doi.org/10.1021/jp506320z
    Published August 22, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    Density functional theory calculations were employed to investigate the nucleation and growth of small palladium clusters, up to Pd9, into a microcavity of the porous hyper-cross-linked polystyrene (HPS). The geometries and the electronic structures of the palladium clusters inside the HPS cavity, following the one-by-one atom addition, are affected by a counterbalance between the Pd–phenyl (Pd−Φ) and Pd–Pd interactions. The analysis performed on energetics, cavity distortions, and cluster geometries indeed suggest that the cluster growth is dominated by the Pd−Φ interactions up to the formation of Pd4 aggregates, whereas the metal–metal interactions actually rule the growth of the larger clusters. The elasticity of the hyper-cross-linked polystyrene matrix also plays an important role in the cluster development processes.

    Copyright © 2014 American Chemical Society

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    Supporting Information

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    Graphs reporting the data for the comparison between the empty HPS cavity and the same cavity when a Pdn cluster is adsorbed; Mulliken charges on the adsorbed palladium clusters; Cartesian coordinates of the optimized geometry of the Pdn/HPS systems (only the portion formed by the cluster and the cavity). This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2014, 118, 36, 21006–21013
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp506320z
    Published August 22, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

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