METALLIZATION OF IONIC CLUSTERS

The energetics and structure of multiple excess electrons in halogen-deficient Na(n)F(m) clusters are studied starting at the stochiometric ionic limit Na(n)F(n) and ending with pure metallic clusters Na(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.