Systematics of vibrational properties of Au nanoparticles: a molecular dynamics approach

Abstract

This paper reports the results of a Molecular Dynamics (MD) study of the vibrational properties of spherical Au nanoparticles with a number of atoms (N) varying in the range 1985...

Evaluation of Machine Learning Interatomic Potentials for the Properties of Gold Nanoparticles

“…Each spectrum shows a single pronounced peak at ∼1–1.5 THz, reproducing one of the main peaks measured experimentally. This is due to the small size of the nanoparticle considered here, that favours low frequency phonon modes due to the large surface-bulk ratio, as suggested by Bertoldi et al [ 33 ]. However, here we focus on the accuracy of DeePMD models in reproducing ab-initio calculations, and the absence of high frequency phonon modes is a negligible detail.…”