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Hydrogen adsorption on gallium nanoclusters

Henry, D.J.ORCID: 0000-0002-9629-4423 (2013) Hydrogen adsorption on gallium nanoclusters. The Journal of Physical Chemistry C, 117 (49). pp. 26269-26279.

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The reactivity of metal nanoclusters can vary significantly as a function of the valence electronic configuration of the cluster. Hydrogen adsorption provides a simple probe to investigate variations in reactivity of nanoclusters and identify factors that contribute to regioselectivity of interactions. In this study density functional theory is used to investigate the structures, stabilities, and electronic properties of doped gallium nanocluster hydrides, Ga12XH (X = B, C, Al, Si, P, Ga, Ge, and As). Hydrogen adsorption is found to be energetically favorable, but there is significant isomerization with respect to adsorption site. Consequently, adsorption energies vary not only with valence electronic configuration, but also with adsorption site. This regioselectivity of hydrogen adsorption is analyzed in terms of cluster bonding and frontier orbital interactions.

Item Type: Journal Article
Murdoch Affiliation(s): School of Engineering and Information Technology
Publisher: American Chemical Society
Copyright: © 2013 American Chemical Society.
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