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DFT study of H adsorption on magnesium-doped aluminum clusters

Varano, A., Henry, D.J.ORCID: 0000-0002-9629-4423 and Yarovsky, I. (2010) DFT study of H adsorption on magnesium-doped aluminum clusters. The Journal of Physical Chemistry A, 114 (10). pp. 3602-3608.

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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.

Item Type: Journal Article
Publisher: American Chemical Society
Copyright: © 2010 American Chemical Society
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