Quantum Chemistry on Interstellar Grains

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Published December 4, 2024 | Version v1
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Exploring Forsterite Surface Catalysis in HCN Polymerization

Authors/Creators

  • 1. Universitat Autònoma de Barcelona
  • 2. ROR icon University of Turin

Description

This dataset contains the structures related to the dimerization of HCN molecules to iminoacetonitrile, adsorbed on periodic models of the (120), (101) and (111) forsterite surfaces. The stationary points for the dimerization of HCN to methanimidoyl isocyanide in the gas-phase are also reported. All structures are optimized at the PBE-D*N level, as described in Bancone et al. 2025.

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Additional details

Related works

Is supplement to
Journal article: 10.1021/acsearthspacechem.4c00282 (DOI)

Funding

European Commission
QUANTUMGRAIN - Quantum Chemistry on Interstellar Grains 865657

Dates

Created
2024-12-04