Evolution of bulk-like properties in mercury microclusters

The transition from non-metallic to metallic behaviour of mercury microclusters, Hgn, with n ranging from 2 to 79, is investigated using first principles tigth-binding linear muffin-tin orbital method. The n dependence of the ionization potential, the cohesive energy, the energy gap, and the nature of the bonding indicates metallic behavior for Hgn with n≥80. The average bond length of Hg clusters is found to be larger than that of the bulk. Our results are in good agreement with experiments. (orig.)