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J Chem Phys. 2007 Mar 28;126(12):124317.

Ground-state path integral Monte Carlo simulations of positive ions in (4)He clusters: bubbles or snowballs?

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1
Dipartimento di Fisica G. Galilei, Universita di Padova, via Marzolo 8, I-35131 Padova, Italy. stefano.paolini@pd.infn.it

Abstract

The local order around alkali (Li(+) and Na(+)) and alkaline-earth (Be(+), Mg(+), and Ca(+)) ions in (4)He clusters has been studied using ground-state path integral Monte Carlo calculations. The authors apply a criterion based on multipole dynamical correlations to discriminate between solidlike and liquidlike behaviors of the (4)He shells coating the ions. As it was earlier suggested by experimental measurements in bulk (4)He, their findings indicate that Be(+) produces a solidlike ("snowball") structure, similar to alkali ions and in contrast to the more liquidlike (4)He structure embedding heavier alkaline-earth ions.

PMID:
17411133
DOI:
10.1063/1.2711813
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