EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES - EUROMAT 2021

The equilibrium shape of metal particles is the
polyhedron that minimizes the total surface energy. Such shapes are
routinely modeled using variations of the Wulff construction [1]. At
the nanoscale, edge energy becomes important as the fraction of atoms
at edges of nanoparticles cannot be neglected. We present a systematic
method for calculation of edge energies based on atomistic simulations
of high-symmetry nanoparticles. We derive an expression for the total
energy of the nanoparticle that includes contributions from bulk,
surface and edge atoms. We use this expression to fit the energy of
nanoparticles as a function of the number of atoms and derive bulk-,
surface- and edge energies. We repeat this procedure for different
nanoparticle shapes. For the calculation of total energy, we employ a
variety of interatomic potentials and first-principles
Density-Functional-Theory (DFT) calculations. Finally, we discuss
electronic properties of these nanoparticles in comparison to
continuum models [2].

[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).

The work of EP and IR was supported by HFRI project "MULTIGOLD"
(HFRI-FM17-1303, KA 10480).