title: Irradiation of water ice by C(+) ions in the cosmic environment.
abstract: We present a first-principles MD (FPMD) study of the interaction of low-energy, positively charged carbon (C(+)) projectiles with amorphous solid water clusters at 30 K. Reactions involving the carbon ion at an initial energy of 11 and 1.7 eV with a 30-molecule cluster have been investigated. Simulations indicate that the neutral isoformyl radical, COH(•), and carbon monoxide, CO, are the dominant products of these reactions. All of these reactions are accompanied by the transfer of a proton from the reacting water molecule to the ice, where it forms a hydronium ion. We find that COH(•) is formed either via a direct, “knock-out”, mechanism following the impact of the C(+) projectile upon a water molecule or by creation of a COH2(+) intermediate. The direct mechanism is more prominent at higher energies. CO is generally produced following the dissociation of COH(•). More frequent production of the formyl radical, HCO(•), is observed here than in gas-phase calculations. A less commonly occurring product is the dihydroxymethyl, CH(OH)2(•), radical. Although a minor result, its existence gives an indication of the increasing chemical complexity that is possible in such heterogeneous environments.
authors.affiliation: Atomistic Simulation Centre, ¶Astrophysics Research Centre, and †School of Mathematics and Physics, Queen's University Belfast , Belfast BT7 1NN, Northern Ireland, United Kingdom.
authors.forename: E J
authors.initials: EJ
authors.lastname: McBride
authors.forename: T J
authors.initials: TJ
authors.lastname: Millar
authors.forename: J J
authors.initials: JJ
authors.lastname: Kohanoff