Ca impurity in small mixed ${}^4$He-${}^3$He clusters

Abstract

The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the ${}^4$He-${}^3$He interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for ${}^4$He clusters, and to become fully solvated for ${}^3$He clusters. We have calculated the absorption spectrum of Ca around the $4s4p\leftarrow 4s^2$ transition and have found that it is blue-shifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.

24 pages, 11 figures. Accepted on Journal of Chemical Physics

References in corpus (7)

• Spectroscopy and dynamics in helium nanodroplets
• The structure and energetics of ${}^3$He and ${}^4$He nanodroplets doped with alkaline earth atoms
• Predicting atomic dopant solvation in helium clusters: the MgHe${}_n$ case
• Absorption spectrum of Ca atoms attached to ${}^4$He nanodroplets
• Ground state and excitation dynamics in Ag doped helium clusters
• Ground-state energy and stability limit of small 3He drops
• Microscopic study of the He2-SF6 trimers

Cited by in corpus (2)

• Density Functional Theory of doped superfluid liquid helium and nanodroplets
• Mg impurity in helium droplets