Metallization of ionic clusters

Abstract

The energetics and structure of multiple excess electrons in halogen-deficient ${\mathrm{Na}}_{\mathit{n}}$ ${\mathrm{F}}_{\mathit{m}}$ clusters are studied starting at the stoichiometric ionic lImit ${\mathrm{Na}}_{\mathit{n}}$ ${\mathrm{F}}_{\mathit{n}}$ and ending with pure metallic clusters ${\mathrm{Na}}_{\mathit{n}}$ (for n=4,3,2 and partially for n=14). The results exhibit structural transitions upon metallization, odd-even oscillations in n-m and possibly shell-closing effects portrayed in formation and ionization energies, and excess-metal face segregation for the larger system.