ISSN:
1434-6079
Keywords:
36.40.+d
;
31.20.Tz.
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01436964
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