Density functional theory of the structure of magnesium-doped helium nanodroplets (Articolo in rivista)

Type
Label
  • Density functional theory of the structure of magnesium-doped helium nanodroplets (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Hernando, A; Barranco, M; Mayol, R; Pi, M; Ancilotto, F (2008)
    Density functional theory of the structure of magnesium-doped helium nanodroplets
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Hernando, A; Barranco, M; Mayol, R; Pi, M; Ancilotto, F (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 78 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Hernando, Alberto; Barranco, Manuel; Mayol, Ricardo; Pi, Marti] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain; [Hernando, Alberto; Barranco, Manuel; Mayol, Ricardo; Pi, Marti] Univ Barcelona, IN2UB, E-08028 Barcelona, Spain; [Ancilotto, Francesco] Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy; [Ancilotto, Francesco] CNR INFM DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy (literal)
Titolo
  • Density functional theory of the structure of magnesium-doped helium nanodroplets (literal)
Abstract
  • We have studied the structure of He-4 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 He-4 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 3s3p(1)P(1)<--3s(21)S(0) 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 electron-impact ionization experiments. The structure of He-4 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 angstrom apart, preventing the formation of the Mg-2 cluster. From this observation, we suggest that Mg atoms in He-4 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 He-3 droplets do not form such metastable aggregates. (literal)
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