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Ground-state path integral Monte Carlo simulations of positive ions in $^4$He clusters bubb.pdf

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Ground-state path integral Monte Carlo simulations of positive ions in $^4$He clusters bubb

a r X i v : c o n d - m a t / 0 7 0 1 2 1 5 v 1 [ c o n d - m a t .o t h e r ] 1 0 J a n 2 0 0 7 Ground-state path integral Monte Carlo simulations of positive ions in 4He clusters: bubbles or snowballs? Stefano Paolini,1, 2, ? Francesco Ancilotto,1, 2, ? and Flavio Toigo1, 2, ? 1 – Dipartimento di Fisica ”G. Galilei”, Universita’ di Padova, via Marzolo 8, I-35131 Padova, Italy 2 CNR-INFM–DEMOCRITOS National Simulation Center, Trieste, Italy (Dated: February 6, 2008) The local order around alkali (Li+ and Na+) and alkaline-earth (Be+, Mg+ and Ca+) ions in 4He clusters has been studied using ground-state path integral Monte Carlo calculations. We ap- ply a criterion based on multipole dynamical correlations to discriminate between solid-like versus liquid-like behavior of the 4He shells coating the ions. As it was earlier suggested by experimental measurements in bulk 4He, our findings indicate that Be+ produces a solid-like (“snowball”) struc- ture, similarly to alkali ions and in contrast to the more liquid-like 4He structure embedding heavier alkaline-earth ions. PACS numbers: 36.40.-c, 36.40.Mr, 67.40.Yv, 67.70.Jg, 02.70.Ss I. INTRODUCTION In past decades, the implantation of ions in liquid he- lium has often been used to probe the bulk properties of the superfluid state.1 The attention has also focused on the details of the structure of the helium solvent around the ions.2,3,4 As a consequence of electrostriction, a strong increase in the helium density with respect to its bulk value is expected in the surroundings of the impu- rity site.2,3 Within a crude picture, ions in liquid helium can be divided in two categories, on the basis of the dif- ferent local structure they create in the solvent. Strongly attractive ions tend to form a solid-like structure, the so- called snowball, characterized by a very inhomogeneous helium density in the surroundings of the impurity. Al- kali ions are believed to belong to this category. In con- trast, singly charged al