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Density functional theory of the structure of magnesium-doped helium nanodroplets

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We have studied the structure of 4
He droplets doped with magnesium atoms using density functional theory.
We have found that the solvation properties of this system strongly depend on the size of the 4
He droplet. For
small drops, Mg resides in a deep surface state, whereas for large-size drops it is fully solvated but radially
delocalized in their interior. We have studied the 3s3p1
P1←3s21
S0 transition of the dopant, and have compared
our results with experimental data from laser-induced fluorescence  LIF. Line-broadening effects due to the
coupling of dynamical deformations of the surrounding helium with the dipole excitation of the impurity are
explicitly taken into account. We show that the Mg radial delocalization inside large droplets may help
reconcile the apparently contradictory solvation properties of magnesium as provided by LIF and electronimpact
ionization experiments. The structure of 4
He drops doped with two magnesium atoms is also studied
and used to interpret the results of resonant two-photon-ionization  R2PI and LIF experiments. We have found
that the two solvated Mg atoms do not easily merge into a dimer, but rather form a weakly bound state due to
the presence of an energy barrier caused by the helium environment that keeps them some 9.5 Å apart,
preventing the formation of the Mg2 cluster. From this observation, we suggest that Mg atoms in 4
He drops
may form, under suitable conditions, a soft “foamlike” aggregate rather than coalesce into a compact metallic
cluster. Our findings are in qualitative agreement with recent R2PI experimental evidence. We predict that,
contrarily, Mg atoms adsorbed in 3
He droplets do not form such metastable aggregates.

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Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.78.184515

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Articles publicats en revistes (Física Quàntica i Astrofísica)

# metadata.dc.title[].value
Density functional theory of the structure of magnesium-doped helium nanodroplets