Abstract
Density functional theory has been employed in order to investigate the structure and stability of Si@Al12Hn (\(n=1\!\!-\!\!14\)) clusters. Hydrogenated Si@Al12 clusters exhibit pronounced stability for even numbers of H atoms. Large binding energy, HOMO-LUMO gaps and increased ionization potentials imply that these clusters should be physically and chemically stable. The analysis of the charge density of the HOMO plot illustrates that a pair of hydrogen atoms prefer to occupy opposing on-top sites for clusters with an even n number. Studies of deformation charge density plots demonstrate that significant charge transfer occurs from the Si@Al12 to the H atoms.
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Lu, Q., Luo, Q., Jalbout, A. et al. The structure and stability of Si@Al12Hn (n=1−14) clusters. Eur. Phys. J. D 51, 219–223 (2009). https://doi.org/10.1140/epjd/e2008-00265-1
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DOI: https://doi.org/10.1140/epjd/e2008-00265-1