Helium nanodroplets doped with xenon and rubidium atoms: a case study of van der Waals interactions between heliophilic and heliophobic dopants

Abstract

In this work we apply density-functional theory to simulate a double-dotation of He-clusters with Rb and Xe atoms. We investigate the influence of the He droplet environment on the weak van der Waals interaction between xenon and rubidium. The heliophilic Xe resides inside the droplet, while the heliophobic Rb stays on its surface. The effect of this spatial separation, the stability of the system and its properties are discussed in the context of future experiments.

Solvation and Spectral Line Shifts of Chromium Atoms in Helium Droplets Based on a Density Functional Theory Approach

“…Similar studies (ground states only) have been published recently for the Rb–He N and Xe–Rb–He N system. 17,18 …”

Photoinduced molecular dissociation and photoinduced recombination mediated by superfluid helium nanodroplets

“…In the Cr + signal in Fig. These spectral characteristics are comparable to transitions of heavier alkali metal atoms that reside in a surface dimple, 27,35,46 which is a first indication for the surface location of the a 5 S 2 atom (others will follow). Considering the detailed Cr + scan (Fig.…”

“…26 Usually, surface migration is followed by desorption from the droplet, only for NO* there was indication that the excited molecule remains in a surfacebound state. 27 On the other side, van der Waals forces between solvated noble gas atoms and surface-located alkaline earth metal atoms can be exploited to overcome the separating character of He N . 27 On the other side, van der Waals forces between solvated noble gas atoms and surface-located alkaline earth metal atoms can be exploited to overcome the separating character of He N .…”

Energetics of pure and doped helium droplets - application to interpreting pick-up experiments

“…Note that the literature values have been switched in sign from their original forms; this is because the binding energy defined here is the reverse of that seen in previous works. [18][19][20] There are two interesting points to be made about the data in Table VII. First, the binding energy of the neon dopant calculated using the Orsay-Paris functional by Dalfovo 18 is approximately half that of the other binding energy values for neon calculated both in the present work and by Gatica et al 19 The second point to be made is that the calculations performed in this work indicate that the Catalonia functional universally predicts a weaker binding energy than both the OrsayParis or Orsay-Trento functionals; however, this is not seen in the Ne-and Ar-doped droplets of the aforementioned works.…”

“…The ordering of the functionals with respect to predicted binding energies conceptually aligns with the results of the pure droplet calculations -the Orsay-Paris functional predicts the most strongly bound droplets in both cases, while the Catalonia functional yields the weakest binding. Furthermore, these values are compared with the dopant binding energies -referred to in other works as the chemical potential of the impurity -calculated by Dalfovo, 18 Gatica et al, 19 and Poms et al, 20 and are displayed in Table VII. Note that the literature values have been switched in sign from their original forms; this is because the binding energy defined here is the reverse of that seen in previous works.…”