10.1021/acs.jpcc.9b06779.s001 Dulce C. Camacho-Mojica Dulce C. Camacho-Mojica Benjamin Cunning Benjamin Cunning Shahana Chatterjee Shahana Chatterjee Sunghwan Jin Sunghwan Jin Feng Ding Feng Ding Jean-Christophe Charlier Jean-Christophe Charlier Rodney S. Ruoff Rodney S. Ruoff Charge Transfer during the Dissociation of H<sub>2</sub> and the Charge State of H Atoms in Liquid Gallium American Chemical Society 2019 First-principles computer modeling hydrogen atoms Liquid Gallium Ab initio calculations charge H 2 gallium 2019-10-25 18:19:21 Journal contribution https://acs.figshare.com/articles/journal_contribution/Charge_Transfer_during_the_Dissociation_of_H_sub_2_sub_and_the_Charge_State_of_H_Atoms_in_Liquid_Gallium/10052132 <i>Ab initio</i> calculations have been performed on the liquid gallium–hydrogen system at 100 °C. Gallium was found to interact with both free hydrogen atoms and H<sub>2</sub>, transferring charge in the process. First-principles computer modeling showed that the dissociation of H<sub>2</sub> 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.