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的条件下，对液态镓-氢系统进行了从头计算。研究发现，镓与自由氢原子以及氢分子H2发生相互作用，并在过程中转移电荷。基于第一性原理的计算机模拟表明，氢分子H2的解离是液态镓-氢系统中电荷转移的结果，即便在低温下也是如此。一旦氢原子获得负电荷，它们之间将相互作用，并被带正电荷的镓原子稳定，从而诱导出类似于二镓烷分子部分的局部原子排列。