Abstract
The immersion of a H atom at the centre of Al N clusters with 8≦N≦21 has been studied using the density functional formalism and a pseudopotential averaged about the cluster centre. The immersion energy is negative forN≦12, due to the fact that the corresponding pure Al clusters contain a central vacancy, which shows a strong affinity for the H atom. For larger sizes the immersion energy is positive (with a few exceptions), since the H atom must displace a central Al atom to the cluster surface, and it shows non negligible size oscillations.
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Robles, J., Iñiguez, M.P., Alonso, J.A. et al. Immersion of hydrogen atoms in aluminium clusters. Z Phys D - Atoms, Molecules and Clusters 13, 269–275 (1989). https://doi.org/10.1007/BF01436964
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DOI: https://doi.org/10.1007/BF01436964