COEXISTENCE OF MONATOMIC AND DIATOMIC MOLECULAR FLUID CHARACTER IN LIQUID GALLIUM

We have performed an ab initio molecular-dynamics simulation of liquid Ga at high temperature (1000 K). Our results are in good agreement with scattering data and with Knight-shift experiments. A remarkable feature of our findings is the coexistence in the liquid state of metallic and covalent characters. Covalency manifests itself in the appearance of very short-lived Ga-Ga bonds, which represent remnants in the liquid of the crystalline form alpha-Ga. We set up a two-fluid scheme which can be used for the analysis of fluids where metallic and covalent characters coexist.