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Dulce Camacho
다차원 탄소재료 연구단
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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(s)
Dulce C. Camacho-Mojica; Benjamin Cunning; Shahana Chatterjee; Sunghwan Jin; Feng Ding; Charlier J.-C.; Rodney S. Ruof
Publication Date
2019-11
Journal
JOURNAL OF PHYSICAL CHEMISTRY C, v.123, no.44, pp.26769 - 26776
Publisher
AMER CHEMICAL SOC
Abstract
Copyright © 2019 American Chemical Society.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.
URI
https://pr.ibs.re.kr/handle/8788114/6768
ISSN
1932-7447
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
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