Journal article
DFT study of H adsorption on magnesium-doped aluminum clusters
The Journal of Physical Chemistry A, Vol.114(10), pp.3602-3608
2010
Abstract
In this study we use density functional theory (DFT) to investigate the properties and H adsorption characteristics of structural isomers of the magnesium-doped aluminum cluster, Al12Mg. Our results show that the exohedral structure (exo-Mg Al12) is significantly lower in energy (1.59 eV) than the endohedral structure (endo-Al12Mg); however, the exohedral structure shows significant structural distortion, Our calculations demonstrate that H binds favorably to both exohedral and endohedral structures. Generally, binding energies for II to both clusters range from ∼2.3 to 2.5 eV with atop positions slightly favored, except for addition directly to the exohedral Mg atom, where the binding energy drops to 1.92 eV. We include a DFT molecular dynamics study of the endo-Al12Mg and endo-AI 12MgH clusters which revealed the isomerization to the respective exostructures at finite temperatures (100-600 K). Interestingly, hydrogen adsorption appears to enhance the isomerization.
Details
- Title
- DFT study of H adsorption on magnesium-doped aluminum clusters
- Authors/Creators
- A. Varano (Author/Creator)D.J. Henry (Author/Creator)I. Yarovsky (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry A, Vol.114(10), pp.3602-3608
- Publisher
- American Chemical Society
- Identifiers
- 991005542496907891
- Copyright
- © 2010 American Chemical Society
- Murdoch Affiliation
- Murdoch University
- 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
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry