Dynamics and Structural Transformations of Carbon Onion-Like under High-Velocity Impacts

TL;DR

This study uses atomistic simulations to analyze how carbon nano-onions deform, transform, and fragment under high-velocity impacts, revealing three impact regimes and bond reconfigurations.

Contribution

It provides detailed insights into the structural transformations and bond dynamics of CNOs during high-velocity impacts, a novel investigation using reactive molecular dynamics.

Findings

Three impact regimes identified: elastic, inelastic, and fragmentation.

Formation of diamondoid-like cores at intermediate velocities.

All impact velocities induce $sp^3$-like bonds in CNOs.

Abstract

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.