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Issue 29, 2017
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Adsorption and growth of palladium clusters on graphdiyne

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Abstract

The density functional formalism has been used to investigate the stability and the properties of small palladium clusters supported on graphdiyne layers. The large triangular holes existing on the graphdiyne structure provide efficient sites to hold the clusters at small distances from the plane of the graphdiyne layer. The cluster adsorption energies, between 3 and 4 eV, are large enough to maintain the clusters tightly bound to the triangular holes. The competition between dispersion of Pd atoms on graphdiyne and growth of Pd clusters in the triangular holes of the layer is also discussed. In addition, the triangular holes can be simultaneously decorated with clusters on both sides. This indicates that palladium clusters could be used to build nanostructures formed by stacked graphdiyne layers with tailored interlayer distances controlled by the size of the clusters. The size of the clusters also controls the electronic HOMO–LUMO gap of the material.

Graphical abstract: Adsorption and growth of palladium clusters on graphdiyne

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Publication details

The article was received on 16 May 2017, accepted on 05 Jul 2017 and first published on 06 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03263C
Citation: Phys. Chem. Chem. Phys., 2017,19, 19094-19102
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    Adsorption and growth of palladium clusters on graphdiyne

    A. Seif, M. J. López, A. Granja-DelRío, K. Azizi and J. A. Alonso, Phys. Chem. Chem. Phys., 2017, 19, 19094
    DOI: 10.1039/C7CP03263C

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