Dynamics and Structural Transformations of Carbon Onion-Like under High-Velocity Impacts
| Autor: | J��nior, M. L. Pereira, da Cunha, W. F., J��nior, R. T. de Sousa, Nzeb, G. D. Amvame, Galv��o, D. S., J��nior, L. A. Ribeiro |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: | |
| Popis: | Carbon nano-onions (CNO) are multi-shell fullerenes. In the present work, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity impacts against a fixed and rigid substrate. We considered single and multi-shell CNO (up to six shells) and at different impact velocities (from 2 up to 7 Km/s). Our results indicated three regimes formed after the CNO impact: slightly deformed CNO (quasi-elastic collision, below 2.0 Km/s), collapsed CNO (inelastic collisions, between 3.0 and 5.0 Km/s) forming a diamondoid-like core, and fragmented CNO yielding linear atomic carbon chains (above 5.0 Km/s). We also discussed the dynamical reconfiguration of carbon-carbon bonds during the collision process. The impact of CNO against the substrate yielded $sp^3$-like bond types for all the used initial velocities. At intermediate velocities (between 3.0 and 5.0 Km/s), the inelastic collision forms diamondoid-like cores by converting a substantial quantity of $sp^2$ bonds into $sp^3$ ones. In the high velocities regime, the total number of $sp^1$, $sp^2$, and $sp^3$ bonds tend to be similar. 18 pages and 07 figures |
| Databáze: | OpenAIRE |
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