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Fullerenes, including \ce{C60} and \ce{C70}, have been detected in variousastronomical environments. Understanding how their structures evolve over timeis essential for gaining insights into their life cycle and making furtherobservations. To address this, we conducted reactive molecular dynamicssimulations to investigate the evolution of fullerenes in the circumstellarenvelopes surrounding carbon-rich asymptotic giant branch stars. Oursimulations employed a bottom-up chemistry scheme, wherein fullerenes grow byabsorbing and condensing small carbon-based molecules. The results revealed theformation of different structures through heterogeneous reactions based onhydrogen concentration, leading to the emergence of onion-like nanostructuresor single-layer fullerenes. To examine the impact of these structural changeson the infrared emission characteristics of fullerenes, we performed quantumchemical calculations. The results indicate that as fullerenes grow larger,additional emission features are introduced in the infrared spectrum. Moreover,two-layered fullerenes show noticeable blue-shift or weakening effects on thebands associated with out-of-plane vibration modes.

Evolution of Fullerenes in Circumstellar Envelopes by Carbon Condensation: Insights from Reactive Molecular Dynamics Simulations