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Small organic molecules are thought to provide building blocks for theformation of complex interstellar polycyclic aromatic hydrocarbons (PAHs).However, the underlying chemical mechanisms remain unclear, particularlyconcerning the role of interstellar dust. Using molecular dynamics, we simulatethe chemical reaction between dehydrogenated benzene molecules in the gas phaseor on the surface of an onion-like carbon nanoparticle (NP). The reaction leadsto the formation of PAHs of complex structures. The size of the formedmolecules is found to roughly increase with increasing temperature up to 800 K,and to be correlated with the level of dehydrogenation. Morphology analysisfeatures the formation of large rings that contain up to 32 carbon atom at hightemperature. Density functional theory (DFT) calculations are performed tosearch the fundamental energetic reaction pathways. The DFT resultsquantitatively confirm the correlation between the reactivity and thedehydrogenation level, and the formation of stable C-8 rings. Moreover, thenanostructures formed on the NP surface point to a possible layer-by-layerformation mechanism for interstellar fullerene and carbon onions.

Formation of interstellar complex polycyclic aromatic hydrocarbons: Insights from molecular dynamics simulations of dehydrogenated benzene