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Ruoff, Rodney S.
Center for Multidimensional Carbon Materials (CMCM)
Research Interests
  • Next generation carbons, ultrathin sp3-bonded carbon sheets, negative curvature (‘Schwartzites’) carbons, sp3/sp2 hybrid carbon materials, model compounds for novel carbon materials, reaction mechanisms

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Charge Transfer during the Dissociation of H-2 and the Charge State of H Atoms in Liquid Gallium

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Title
Charge Transfer during the Dissociation of H-2 and the Charge State of H Atoms in Liquid Gallium
Author
Camacho-Mojica, Dulce C.Cunning, BenjaminChatterjee, ShahanaJin, SunghwanDing, FengCharlier, Jean-ChristopheRuoff, Rodney S.
Issue Date
2019-11
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.123, no.44, pp.26769 - 26776
Abstract
Ab initio calculations have been performed on the liquid gallium-hydrogen system at 100 degrees C. Gallium was found to interact with both free hydrogen atoms and H-2, transferring charge in the process. First-principles computer modeling showed that the dissociation of H-2 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.
URI
https://scholarworks.unist.ac.kr/handle/201301/30579
URL
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.9b06779
DOI
10.1021/acs.jpcc.9b06779
ISSN
1932-7447
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MSE_Journal Papers
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