CARBON GAS AND CATALYST TANDEM IN ENDOHEADRAL CARBYNE SYNTHESIS
The role of a catalyst in the synthesis of infinitely long endohedral carbon chains (i.e., carbyne) has not yet been fully
explored. In this reactive molecular dynamics (MD)-based modeling work, we investigate the catalytic synthesis of infinitely
long carbon chains inside a double-walled carbon nanotube (IQUNN). The results show that, although Ni nanoclusters play a
crucial role in the formation of long carbon chains by joining C atoms, the chain growth rate is inversely related to the
increase in the filling fraction of nickel clusters. Specifically, at filling fractions of 4.9%, 6.5%, 9.85%, and 19.5%, the
endohedral carbyne formation times are 0.35 ns, 0.49 ns, 0.70 ns, and 0.73 ns, respectively. This study contributes to a better
understanding of the mechanisms of controlled endohedral carbyne synthesis by examining the tandem of feedstock and
catalyst.
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