Charge Transfer during the Dissociation of H₂ and the Charge State of H Atoms in Liquid Gallium

Ab initio calculations have been performed on the liquid gallium–hydrogen system at 100 °C. Gallium was found to interact with both free hydrogen atoms and H₂, transferring charge in the process. First-principles computer modeling showed that the dissociation of H₂ is a consequence of charge transfer in liquid gallium–hydrogen systems, even at low temperature. Once negatively charged, hydrogen atoms interact with each other and are stabilized by positively charged gallium atoms inducing local atomic arrangements analogous to parts of the digallane molecule.