Molecular Dynamics Simulation of Electrons in Gold Nanoparticles

M. Salandaria, H. Sabzyanb aDepartment of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran bDepartment of Chemistry, University of Isfahan, Isfahan 81746-73441, Islamic Republic of Iran

Received: February 1, 2020; in final form February 24, 2020

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Electron dynamics in gold (Aun) 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 Aun gold nanoparticles of different sizes (n=2048, 2816, 3328, and 3840) in electric field of 0.001 V/Å strength. Results of this study show a non-linear dependence of electric conduction on the size of the gold nanoparticles.

DOI:10.12693/APhysPolA.137.1175 topics: electron dynamics, gold nanoparticles, molecular dynamic simulation, electric conductivity