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Immersion of hydrogen atoms in aluminium clusters (1989)

Robles, J. ; Iñiguez, M. P. ; Alonso, J. A. ; [et al.]

Springer

The European physical journal 13 (1989), S. 269-275

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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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