Catalysts, sensors, fuel cells, hydrogen storage, batteries, and solar energy conversion are some of the fields where the use of gold nanoparticle shows great promise and presents several challenges. The shape of nanoparticles plays a key role in these applications as it determines the energies of quantum confinement and of surface plasmons, as well as the number and type of active sites for adsorption of ligands and catalysis. The equilibrium shape of metal particles is the polyhedron that minimizes the total surface energy. Such shapes are routinely modelled using variations of the Wulff construction in a multi-scale scheme that combines quantum mechanics and thermodynamics [1].

In this talk, we discuss electronic properties of these nanoparticles in comparison to continuum models [2]. Finally, we discuss the incorporation of gold nanoparticles into polymer matrices, where the properties of the polymer are drastically modified near the polymer-metal interfaces [3].

This work was supported by HFRI project "MULTIGOLD" (HFRI-FM17-1303, KA 10480).

[1] G. D. Barmparis, Z. Lodziana, N. Lopez and I. N. Remediakis, Beilstein J. Nanotechn. 6, 361, (2015)
[2] G. D. Barmparis, G. Kopidakis, and I. N. Remediakis, Materials, 9, 300 (2016).
[3] A. J. Power, I. N. Remediakis, and V. Harmandaris, Polymers 13, 541 (2021).