DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF CD MICROCLUSTERS - STABILITY AND NON-METAL-METAL TRANSITION

On the basis of molecular dynamics simulations, the atomic and electro nic structures of Cd-n microclusters are evaluated for n less than or equal to 20. The ways are shown in which the electron influence the at omic configurations of the Cd-n microclusters. Both the magic numbers and the groupings of the Kohn-Sham levels verify the spheroidal jelliu m model. From the n-dependence of the ionization energy, the populatio n of the p-character electrons and the average coordination number, th e non-metal-metal transition is estimated to occur in the range 7 less than or equal to n less than or equal to 20, in agreement with experi ments.