Physics – Chemical Physics
Scientific paper
2007-02-20
Physics
Chemical Physics
Scientific paper
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.
Bodo Enrico
Coccia Eugenio
Gianturco Francesco A.
Marinetti F.
Yildrim E.
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