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  • 1.
    Gatchell, Michael
    et al.
    Stockholm University, Faculty of Science, Department of Physics. Universität Innsbruck, Austria.
    Goulart, Marcelo
    Kranabetter, Lorenz
    Kuhn, Martin
    Martini, Paul
    Rasul, Bilal
    Scheier, Paul
    Complexes of gold and imidazole formed in helium nanodroplets2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 11, p. 7739-7745Article in journal (Refereed)
    Abstract [en]

    We have studied complexes of gold atoms and imidazole (C3N2H4, abbreviated Im) produced in helium nanodroplets. Following the ionization of the doped droplets we detect a broad range of different Au(m)Im(n)(+) complexes, however we find that for specific values of m certain n are magic and thus particularly abundant. Our density functional theory calculations indicate that these abundant clusters sizes are partially the result of particularly stable complexes, e.g. AuIm(2)(+), and partially due to a transition in fragmentation patterns from the loss of neutral imidazole molecules for large systems to the loss of neutral gold atoms for smaller systems.

  • 2.
    Gatchell, Michael
    et al.
    Stockholm University, Faculty of Science, Department of Physics. Universität Innsbruck, Austria.
    Martini, Paul
    Laimer, Felix
    Goulart, Marcelo
    Calvo, Florent
    Scheier, Paul
    Spectroscopy of corannulene cations in helium nanodroplets2019In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 217, p. 276-289Article in journal (Refereed)
    Abstract [en]

    Helium tagging in action spectroscopy is an efficient method for measuring the absorption spectra of complex molecular ions with minimal perturbations to the gas phase spectra. We have used superfluid helium nanodroplets doped with corannulene to prepare cations of these molecules complexed with different numbers of He atoms. In total we identify 13 different absorption bands from corannulene cations between 5500 angstrom and 6000 angstrom. The He atoms cause a small, chemically induced redshift of the band positions of the corannulene ion. By studying this effect as a function of the number of solvating atoms we are able to identify the formation of solvation structures that are not visible in the mass spectrum. The solvation features detected using action spectroscopy agree very well with the results of atomistic modeling based on path-integral molecular dynamics simulations. By additionally doping our He droplets with D-2, we produce protonated corannulene ions. The absorption spectrum of these ions differs significantly from the case of the radical cations as the numerous narrow bands are replaced by a broad absorption feature that spans nearly 2000 angstrom in width.

  • 3. Rastogi, Monisha
    et al.
    Leidlmair, Christian
    An der Lan, Lukas
    Ortiz de Zarate, Josu
    de Tudela, Ricardo Perez
    Bartolomei, Massimiliano
    Hernandez, Marta I.
    Campos-Martinez, Jose
    Gonzalez-Lezana, Tomas
    Hernandez-Rojas, Javier
    Breton, Jose
    Scheier, Paul
    Gatchell, Michael
    Stockholm University, Faculty of Science, Department of Physics. Universität Innsbruck, Austria.
    Lithium ions solvated in helium2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 40, p. 25569-25576Article in journal (Refereed)
    Abstract [en]

    We report on a combined experimental and theoretical study of Li+ ions solvated by up to 50 He atoms. The experiments show clear enhanced abundances associated with HenLi+ clusters where n = 2, 6, 8, and 14. We find that classical methods, e.g. basin-hopping (BH), give results that qualitatively agree with quantum mechanical methods such as path integral Monte Carlo, diffusion Monte Carlo and quantum free energy, regarding both energies and the solvation structures that are formed. The theory identifies particularly stable structures for n = 4, 6 and 8 which line up with some of the most abundant features in the experiments.

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