Bosonic Helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations
E. Coccia, E. Bodo, F. Marinetti, F. A. Gianturco, E. Yildrim, M. Yurtsever, E. Yurtsever
Abstract
Variational MonteCarlo and Diffusion MonteCarlo calculations have been carried out for cations like Li+, Na+ and K+ as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modelled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab-initio calculations over a broad range of interatomic distances. This study focuses on two of the most striking features of the microsolvation in a quantum solvent of a cationic dopant: electrostriction and snowball effects. They are here discussed in detail and in relation with the nanoscopic properties of the interaction forces at play within a fully quantum picture of the clusters features.
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