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Ionization of doped helium nanodroplets: Complexes of C-60 with water clusters
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
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2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 132, no 23, 234307- p.Article in journal (Refereed) Published
Abstract [en]

Water clusters are known to undergo an autoprotonation reaction upon ionization by photons or electron impact, resulting in the formation of (H2O)(n)H3O+. Ejection of OH cannot be quenched by near-threshold ionization; it is only partly quenched when clusters are complexed with inert gas atoms. Mass spectra recorded by electron ionization of water-doped helium droplets show that the helium matrix also fails to quench OH loss. The situation changes drastically when helium droplets are codoped with C-60. Charged C-60-water complexes are predominantly unprotonated; C-60(H2O)(4)(+) and (C-60)(2)(H2O)(4)(+) appear with enhanced abundance. Another intense ion series is due to C-60(H2O)(n)OH+; dehydrogenation is proposed to be initiated by charge transfer between the primary He+ ion and C-60. The resulting electronically excited C-60(+)* leads to the formation of a doubly charged C-60-water complex either via emission of an Auger electron from C-60(+)*, or internal Penning ionization of the attached water complex, followed by charge separation within {C-60(H2O)(n)}(2+). This mechanism would also explain previous observations of dehydrogenation reactions in doped helium droplets. Mass-analyzed ion kinetic energy scans reveal spontaneous (unimolecular) dissociation of C-60(H2O)(n)(+). In addition to the loss of single water molecules, a prominent reaction channel yields bare C-60(+) for sizes n=3, 4, or 6. Ab initio Hartree-Fock calculations for C-60-water complexes reveal negligible charge transfer within neutral complexes. Cationic complexes are well described as water clusters weakly bound to C-60(+). For n=3, 4, or 6, fissionlike desorption of the entire water complex from C-60(H2O)(n)(+) energetically competes with the evaporation of a single water molecule. (C) 2010 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics , 2010. Vol. 132, no 23, 234307- p.
Keyword [en]
ELECTRON-IMPACT IONIZATION, ION-MOLECULE REACTIONS, KINETIC-ENERGY RELEASE, GAS-PHASE REACTIONS, SYNCHROTRON-RADIATION; LIQUID-HELIUM, AB-INITIO, METASTABLE DECAY, GLOBAL MINIMA, MAGIC NUMBERS
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-148030DOI: 10.1063/1.3436721OAI: oai:DiVA.org:uu-148030DiVA: diva2:401148
Available from: 2011-03-01 Created: 2011-03-01 Last updated: 2017-12-11Bibliographically approved

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Mauracher, Andreas

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