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Ionization of doped helium nanodroplets : Complexes of C-60 with water clusters

Denifl, S (författare)
Zappa, F (författare)
Maehr, I (författare)
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Mauracher, Andreas (författare)
Uppsala universitet,Strukturkemi
Probst, M (författare)
Urban, J (författare)
Mach, P (författare)
Bacher, A (författare)
Bohme, D.K. (författare)
Echt, O (författare)
Maerk, T.D. (författare)
Scheier, P (författare)
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 (creator_code:org_t)
American Institute of Physics, 2010
2010
Engelska.
Ingår i: Journal of Chemical Physics. - : American Institute of Physics. - 0021-9606 .- 1089-7690. ; 132:23, s. 234307-
  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
Stäng  
  • 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

Nyckelord

ELECTRON-IMPACT IONIZATION
ION-MOLECULE REACTIONS
KINETIC-ENERGY RELEASE
GAS-PHASE REACTIONS
SYNCHROTRON-RADIATION; LIQUID-HELIUM
AB-INITIO
METASTABLE DECAY
GLOBAL MINIMA
MAGIC NUMBERS
Inorganic chemistry
Oorganisk kemi
Kemi med inriktning mot oorganisk kemi
Chemistry with specialization in Inorganic Chemistry

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