Equilibrium Sizes of Jellium Metal Clusters in the Stabilized Spin-Polarized Jellium Model

Abstract

Subject classification: 71.15. Dx; 71.15.Mb; 71.15.Nc We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an N-electron cluster, equilibrium is achieved for a configuration in which the difference in the numbers of up-spin and down-spin electrons is zero or unity, depending on the total number of electrons. That is, a configuration in which the spins are maximally compensated. This maximum spin compensation results in both the alternation in the average distance between the nearest-neighbor ions and the odd-even alternations in the ionization energies of alkali metal clusters, in good agreement with the molecular dynamics findings and the experiment. These suggest a realistic and more accurate method for calculating the properties of metal clusters in the context of jellium model than previous jellium model methods.

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

“…In that case, the ap-propriate parameter, r † s , which is close to r B s for sufficiently large system, minimizes the total energy and brings the system to mechanical stability. The method was called self-compressed SJM (SC-SJM), [45][46][47][48][49] which could only predict an overall expansion or contraction for the whole system, and was not capable to explain the ionic relaxation in the surface region.…”