title: Interactions of adsorbed CO₂ on water ice at low temperatures.
abstract: We present a computational study into the adsorption properties of CO2 on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy mantles of interstellar dust grains and a thorough understanding of their solid phase interactions at low temperatures is crucial for understanding the structural evolution of the ices due to thermal segregation. In this paper, a new H2O-CO2 interaction potential is proposed and used to model the ballistic deposition of CO2 layers on water ice surfaces, and to study the individual binding sites at low coverages. Contrary to recent experimental results, we do not observe CO2 island formation on any type of water substrate. Additionally, density functional theory calculations are performed to assess the importance of induced electrostatic interactions.
authors: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands. hcuppen@science.ru.nl.
authors: L J
authors: LJ
authors: Karssemeijer
authors: G A
authors: GA
authors: de Wijs
authors: H M
authors: HM
authors: Cuppen