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Issue 46, 2016
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The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24

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Abstract

An understanding of the rational modification of the optical properties of gold nanoparticles allows us to explore their versatility as molecular-sized materials. We show from theoretical relativistic calculations that such properties can be tuned efficiently by varying the architecture of the central core from endohedral to hollow structures in thiolate-protected clusters derived from two prototypical gold clusters, namely, Au25(SR)18 and Au38(SR)24. Our results estimate the feasible variation of the absorption spectrum driven by the modification of frontier levels due to the removal of the endohedral atom, leading to smaller gaps between occupied and low-lying unoccupied levels. This reveals a characteristic consequence for hollow counterparts given by a red-shift in energy of the optical properties. Hence, the formation of hollow derivatives can be a useful strategy for the fine-tuning of such properties. Future work will extend this observation to larger clusters, and allow gleaning knowledge of the electronic and optical properties in the case of higher order multilayer core nanoparticles.

Graphical abstract: The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24

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Publication details

The article was received on 22 Apr 2016, accepted on 24 May 2016 and first published on 24 May 2016


Article type: Paper
DOI: 10.1039/C6CP02691E
Citation: Phys. Chem. Chem. Phys., 2016,18, 31419-31423
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    The impact of endohedral atoms on the electronic and optical properties of Au25(SR)18 and Au38(SR)24

    A. Muñoz-Castro, Phys. Chem. Chem. Phys., 2016, 18, 31419
    DOI: 10.1039/C6CP02691E

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