Simulating the structural diversity of carbon clusters across the planar to fullerene transition

Abstract

Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C${}_n$ clusters with $n=24$, 42, and 60. All the minima were sorted in energy and analyzed using order parameters to monitor the evolution of their structural and chemical properties. The structural diversity measured by the fluctuations in these various indicators is found to increase significantly with energy, the number of carbon rings, especially 6-membered, exhibiting a monotonic decrease in favor of low-coordinated chains and branched structures. A systematic statistical analysis between the various parameters indicates that energetic stability is mainly driven by the amount of sp${}^2$ hybridization, more than any geometrical parameter. The astrophysical relevance of these results is discussed in the light of the recent detection of C${}_{60}$ and C${}_{60}^{+}$ fullerenes in the interstellar medium.

References in corpus (22)

• Simulated Tempering: A New Monte Carlo Scheme
• The evolution of amorphous hydrocarbons in the ISM: dust modelling from a new vantage point
• C${}_{60}$ in Reflection Nebulae
• The global dust modelling framework THEMIS (The Heterogeneous dust Evolution Model for Interstellar Solids)
• Evolution of PAHs in photodissociation regions: Hydrogenation and charge states
• The unusual hydrocarbon emission from the early carbon star HD 100764: The connection between aromatics and aliphatics
• Top-down formation of fullerenes in the interstellar medium
• Detection of C${}_3$ in Diffuse Interstellar Clouds
• Spitzer's view on aromatic and aliphatic hydrocarbon emission in Herbig Ae stars
• Interstellar C60+
• Interstellar Fullerene Compounds and Diffuse Interstellar Bands
• Carbon-rich dust past the asymptotic giant branch: aliphatics, aromatics, and fullerenes in the Magellanic Clouds
• Carbon clusters near the crossover to fullerene stability
• VUV photo-processing of PAH cations: quantitative study on the ionization versus fragmentation processes
• Mixed aliphatic and aromatic composition of evaporating very small grains in NGC 7023 revealed by the 3.4/3.3 $\mu$m ratio
• Carbon clusters: From ring structures to nanographene
• Shape anisotropy of polymers in disordered environment
• Transformation of amorphous carbon clusters to fullerenes
• The 217.5 nm band, infrared absorption and infrared emission features in hydrogenated amorphous carbon nanoparticles
• Nano carbon dust emission in proto-planetary disks: the aliphatic-aromatic components
• Nucleation and stabilization of carbon-rich structures in interstellar media
• Production of carbon clusters ${\text{C}}_3$ to ${\text{C}}_{12}$ with a cryogenic buffer-gas beam source

Cited by in corpus (3)

• Mapping the structural diversity of C60 carbon clusters and their infrared spectra
• Hydrogenation of C${}_{24}$ carbon clusters : structural diversity and energetic properties
• Finite-temperature stability of hydrocarbons: fullerenes versus flakes