EVANESCENT CORE PSEUDOPOTENTIAL - APPLICATIONS TO SURFACES AND CLUSTERS

A new local pseudopotential, called the ''evanescent core'' pseudopote ntial, has recently been proposed for sp-bonded metals. It is fitted t o dominant density parameters of the solid state (valence, average equ ilibrium valence electron density, and interstitial valence electron d ensity), and it yields an overall good description of physical propert ies such as binding energies and bulk moduli, in the framework of seco nd-order perturbation theory. The potential, therefore, takes into acc ount the atomic structure of the metal beyond the stabilized jellium m odel or structureless pseudopotential model. We present applications o f the pseudopotential to surfaces and clusters of Na, Mg and Al, speci fically: (i) Band-structure effects on surface tension and work functi ons; (ii) Cohesive energies and optimized structures of small clusters with two and six atoms (the latter with octahedral symmetry). The res ults are compared with those of the stabilized jellium model.