Properties of silver nanoclusters and bulk silver, using a new and accurate HFD-like potential, including many-body interactions: the inversion scheme and molecular dynamics simulation

Abstract

A new pair-potential energy function of silver has been obtained via the inversion of reduced viscosity collision integrals of monatomic silver vapor and fitted to the Hartree–Fock dispersion (HFD)-like potential form. The pair-potential reproduces the transport properties of silver vapor in good agreement with the accurate data over wide ranges of temperatures. In order to use the pair-potential for the solid and nanocluster systems and to take higher-body forces into account, our many-body potential has been used with the two-body HFD-like potential of silver to improve the prediction of the calculated properties. Molecular dynamics (MD) simulation has also been performed to obtain the configurational energy and the equation of state for silver, which agree well with the experiment data compared to the quantum Sutton–Chen potential. We also used the new interaction potential to compute the equation of state, bulk modulus, surface energy, self-diffusion coefficient, and radial distribution function for the silver nanoclusters.