Quantum mechanical modeling of interstellar molecules on cosmic dusts: H₂O, NH₃, and CO₂.

ABSTRACT: Since the first detection of CH molecule in interstellar medium (ISM), more than 270 molecules have been identified in various astronomical sources in ISM. These molecules include big complex ones, such as fullerene (C₆₀) and polycyclic aromatic hydrocarbons (PAHs), which are the main components of carbonaceous dust. Dust surface chemistry plays an important role in explaining the formation of interstellar molecules. However, many of the dust surface chemical parameters, such as the adsorption energies, are still of uncertainty. Here we present a study of the adsorption of water (H₂O), ammonia (NH₃), and carbon dioxide (CO₂) on graphene-like substrate within the framework of density functional theory (DFT). We used Gaussian 16 software and adopte

SUBMITTER: Li F 

PROVIDER: S-EPMC9684330 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature