Comparison of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model

We compare Kohn-Sham results (density, cohesive energy, size and effect of charging) of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model for clusters of sodium and aluminum with less than 20 atoms. We find that the Stabilized Jellium Model, although conceptually and practically more simple, gives better results for the cohesive energy and the elastic stiffness. We use the Local Density Approximation as well as the Generalized Gradient Approximation to the exchange and correlation energies.Comment: 13 pages, latex, 8 figures, compressed postscript version available at http://www.fis.uc.pt/~vieir

Slabs of stabilized jellium: Quantum-size and self-compression effects

We examine thin films of two simple metals (aluminum and lithium) in the stabilized jellium model, a modification of the regular jellium model in which a constant potential is added inside the metal to stabilize the system for a given background density. We investigate quantum-size effects on the surface energy and the work function. For a given film thickness we also evaluate the density yielding energy stability, which is found to be slightly higher than the equilibrium density of the bulk system and to approach this value in the limit of thick slabs. A comparison of our self-consistent calculations with the predictions of the liquid-drop model shows the validity of this model.Comment: 7 pages, 6 figures, to appear in Phys. Rev.

Volume shift and charge instability of simple-metal clusters

Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn — Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to chargin

Dependence of metal surface properties on the valence-electron density in the stabilized jellium model

The stabilized jellium model is the simplest model which yields realistic results for the physical properties of simple metals. For the surface properties, its single input is the valence-electron density, which is described by the density parameter rs. We remark that the surface energy and the work function as a function of rs, within that model, are reasonably approximated by power laws and compare that behaviour with similar descriptions found in the literature and with experiment. We also present a simple relationship between the surface energy and the bulk modulus, which is well fitted by the power of the density parameter (when the effective valence is taken to be z*=1). Another simple relationship between the work function and the bulk modulus is shown.http://www.sciencedirect.com/science/article/B6TW4-43CHHPM-P/1/f53fd2784ea7a491b847b0086fbf699

Transferability of a local pseudopotential based on solid-state electron density

Local electron - ion pseudopotentials fitted to dominant density parameters of the solid state (valence, equilibrium average electron density and interstitial electron density) have been constructed and tested for sixteen simple metals. Calculated solid-state properties present little evidence of the need for pseudopotential non-locality, but this need is increasingly evident as the pseudopotentials are transferred further from their solid-state origins. Transferability is high for Na, useful for ten other simple metals (K, Rb, Cs, Mg, Al, Ga, In, Tl, Sn, and Pb), and poor for Li, Be, Ca, Sr and Ba. In the bulk solid, we define a predictor of transferability and check the convergence of second-order pseudopotential perturbation theory for bcc Na. For six-atom octahedral clusters, we find that the pseudopotential correctly predicts self-compressions or self-expansions of bond length with respect to the bulk for Li, Na, Mg, and Al, in comparison with all-electron results; dimers of these elements are also considered. For the free atom, we examine the bulk cohesive energy (which straddles the atomic and solid-state limits), the atomic excitation energies and the atomic density. For the cohesive energy, we also present the results of the simpler stabilized jellium and universal-binding-energy-curve models. The needed non-locality or angular-momentum dependence of the pseudopotential has the conventional character, and is most strongly evident in the excitation energie

Metal-cluster ionization energy: A profile-insensitive exact expression for the size effect

The ionization energy of a large spherical metal cluster of radius R is I(R)=W+(+c)/R, where W is the bulk work function and c≈-0.1 is a material-dependent quantum correction to the electrostatic size effect. We present 'Koopmans' and 'displaced-profile change-in-self-consistent-field' expressions for W and c within the ordinary and stabilized-jellium models. These expressions are shown to be exact and equivalent when the exact density profile of a large neutral cluster is employed; these equivalences generalize the Budd-Vannimenus theorem. With an approximate profile obtained from a restricted variational calculation, the 'displaced-profile' expressions are the more accurate ones. This profile insensitivity is important, because it is not practical to extract c from solutions of the Kohn-Sham equations for small metal cluster