Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space

2024/10/31 by Dobromir A. Kalchevski, Dimitar V. Trifonov, Stefan K. Kolev +3 · 1 voice · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Astrophysics and Star Formation Studies #Carbon Nanotubes in Composites #Fullerene Chemistry and Applications

paper · doi:10.1039/d4cp02865a

openalex publication_date 2024/10/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/21

Abstract

and therefore such imperfect structures may be mistaken for known fullerenes in experimental infrared (IR) telescope studies.

Citations

• Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
• CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Cited by

• An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space

Discussions

• Discovery of the complete mechanism of formation of fullerene-like, closed-cage, carbon nanoparticles from random aggregates of atoms in space. DFTB2 metadynamics. doi.org/10.1039/D4CP... #theoretic [bsky, 3 points, 0 comments]

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