Journal article
Hydrogen adsorption on gallium nanoclusters
The Journal of Physical Chemistry C, Vol.117(49), pp.26269-26279
2013
Abstract
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.
Details
- Title
- Hydrogen adsorption on gallium nanoclusters
- Authors/Creators
- D.J. Henry (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry C, Vol.117(49), pp.26269-26279
- Publisher
- American Chemical Society
- Identifiers
- 991005541215507891
- Copyright
- © 2013 American Chemical Society.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.647 Metal Clusters
- Web Of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- ESI research areas
- Chemistry