We present accurate ab initio calculations of the most stable structures of He(n)(+) clusters in order to determine the more likely ionic core arrangements existing after reaching structural equilibrium of the clusters. Two potential energy surfaces are presented: one for the He(2)(+) and the other with the He(3)(+) linear ion, both interacting with one He atom. The two computed potentials are in turn employed within a classical structure optimization where the overall interaction forces are obtained within the sum-of-potentials approximation described in the main text. Because of the presence of many-body effects within the ionic core, we find that the arrangements with He(3)(+) as a core turn out to be energetically preferred, leading to the formation of He(3)(+)(He)(n-3) stable aggregates. Nanoscopic considerations about the relative stability of clusters with the two different cores are shown to give us new information on the dynamical processes observed in the impact ionization experiments of pure helium clusters and the importance of pre-equilibrium evaporation of the ionic dimers in the ionized clusters.

Energetics and structures of charged helium clusters: comparing stabilities of dimer and trimer cationic cores / Marinetti, Fabio; Bodo, Enrico; Gianturco, Francesco Antonio; Ersin, Yurtsever. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 9:17(2008), pp. 2618-2624. [10.1002/cphc.200800457]

Energetics and structures of charged helium clusters: comparing stabilities of dimer and trimer cationic cores

MARINETTI, FABIO;BODO, Enrico;GIANTURCO, Francesco Antonio
;
2008

Abstract

We present accurate ab initio calculations of the most stable structures of He(n)(+) clusters in order to determine the more likely ionic core arrangements existing after reaching structural equilibrium of the clusters. Two potential energy surfaces are presented: one for the He(2)(+) and the other with the He(3)(+) linear ion, both interacting with one He atom. The two computed potentials are in turn employed within a classical structure optimization where the overall interaction forces are obtained within the sum-of-potentials approximation described in the main text. Because of the presence of many-body effects within the ionic core, we find that the arrangements with He(3)(+) as a core turn out to be energetically preferred, leading to the formation of He(3)(+)(He)(n-3) stable aggregates. Nanoscopic considerations about the relative stability of clusters with the two different cores are shown to give us new information on the dynamical processes observed in the impact ionization experiments of pure helium clusters and the importance of pre-equilibrium evaporation of the ionic dimers in the ionized clusters.
2008
ab initio calculations; cations; cluster compounds; helium; van der waals complexes
01 Pubblicazione su rivista::01a Articolo in rivista
Energetics and structures of charged helium clusters: comparing stabilities of dimer and trimer cationic cores / Marinetti, Fabio; Bodo, Enrico; Gianturco, Francesco Antonio; Ersin, Yurtsever. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 9:17(2008), pp. 2618-2624. [10.1002/cphc.200800457]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/360338
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