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Formation of Interstellar Complex Polycyclic Aromatic Hydrocarbons: Insights from Molecular Dynamics Simulations of Dehydrogenated Benzene

  • Authors: Meriem Hanine, Zhisen Meng, Shiru Lu, Peng Xie, Sylvain Picaud, Michel Devel, and Zhao Wang

2020 The Astrophysical Journal 900 188.

  • Provider: AAS Journals

Caption: Figure 9.

DFT-computed free-energy diagram for the reaction between a pair of molecules of (a) C6H or (b) C6H2. The most energy-favorable reaction mechanism is highlighted in black color, while the second favorable one is in red. All energy values are the Gibbs free energies at 15 K in units of kcal/mol. Details of the optimized structures and their atomic coordinates are provided in supplemental materials at [doi:10.5281/zenodo.3963376].

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