10.1021/acs.jpcc.9b06779.s003
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 18:19:24
Dataset
https://acs.figshare.com/articles/dataset/Charge_Transfer_during_the_Dissociation_of_H_sub_2_sub_and_the_Charge_State_of_H_Atoms_in_Liquid_Gallium/10052138
<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.