van der Waals interactions between heliophilic and heliophobic dopants

Helium density plots of a helium nanodroplet with two impurities

 

In my paper I did a case study of van der Waals interactions between heliophilic and heliophobic dopants. The nano-droplet is subsequently doped with xenon, a highly polarizeable rare gas element and rubidium, an alkali-metal used as e.g. EPR spin probe. The heliophilic xenon goes straight to the centre of the droplet, it is relative strongly bound to the helium. Rubidium by contrast is not wettable by helium, the heliophopic element forms a dimple structure on the surface. With the help of the Orsay-Trento functional the helium density is calculated with different positions of the two dopants. Energy minimization leads to the best configuration.

helium density plot fixed Helium density plot of a helium droplet with two impurities:

  • one rubidium atom is fixed at 20Å
  • one xenon atom is moving through the droplet
relaxed

  Helium density plot of a helium nanodroplet with two impurities:

  • one xenon atom is moving through the droplet
  • other rubidium atom is allowed to move too

To start a frame per frame control of the animation, use the buttons on the right side!

 

[Paper]: Poms, J.; Hauser, A. W.; Ernst, W.: Helium nanodroplets doped with xenon and rubidium atoms: a case study of van der Waals interactions between heliophilic and heliophobic dopants – in Physical Chemistry Chemical Physics 14 (2012), S. 15158–15165

 


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