Charge Transfer during the Dissociation of H<sub>2</sub> and the
Charge State of H Atoms in Liquid Gallium
Dulce
C. Camacho-Mojica
Benjamin Cunning
Shahana Chatterjee
Sunghwan Jin
Feng Ding
Jean-Christophe Charlier
Rodney S. Ruoff
10.1021/acs.jpcc.9b06779.s001
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.
2019-10-25 18:19:21
First-principles computer modeling
hydrogen atoms
Liquid Gallium Ab initio calculations
charge
H 2
gallium