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.

在100°C下对液态镓-氢系统进行了本征计算。研究发现，镓与自由氢原子及H2分子发生相互作用，在此过程中转移电荷。基于第一性原理的计算机模拟表明，即使在低温下，H2分子的解离也是液态镓-氢系统中电荷转移的结果。一旦氢原子带负电，它们之间会相互作用，并受到带正电的镓原子的稳定，诱导出类似于双镓分子部分的局部原子排列。