Molecular Dynamics Simulation of Electrons in Gold Nanoparticles

M Salandari and H Sabzyan, ACTA PHYSICA POLONICA A, 137, 1175-1181 (2020).

DOI: 10.12693/APhysPolA.137.1175

Electron dynamics in gold (Au-n) nanoparticles in the absence and presence of electric field is studied using molecular dynamics simulations. For this dynamics, motion of electrons is treated classically by considering a force field including Coulomb and van der Waals interaction potentials for the electron-electron (e(-) -e(-)), electron-ionic core (e(-)-Au+) and ionic core-ionic core (Au+-Au+) pairs of species. These electrons and ionic cores are set initially at the alternative sites of a set of identical twin fcc lattices. Electric current and conduction are evaluated for the Au-n gold nanoparticles of different sizes (n = 2048, 2816, 3328, and 3840) in electric field of 0.001 V/angstrom strength. Results of this study show a non-linear dependence of electric conduction on the size of the gold nanoparticles.

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