THE EFFECT OF OXYGEN IN THE CATALYTIC SYNTHESIS OF ENDOHEDRAL CARBYNE
In recent years, carbyne, which is one of the new carbon nanostructures, has become the subject of much research in modern
nanotechnology due to its unusual physical properties. Although carbyne has been successfully synthesized by various methods,
the mechanisms of the feedstock-dependent catalytic synthesis of an endohedral carbyne are still not fully understood. In this
simulation-based work, the synthesis of the endohedral carbyne in the presence of a Ni 5 nickel catalyst inside (5,5)@(10,10)
double-walled carbon nanotubes from C and CO radicals was investigated. In particular, the results showed the formation of a
long carbon chain by inserting C atoms into the Ni 5 @(5,5)@(10,10) model system. However, in the case of CO radical, the
carbon chain terminates growing due to the oxidation of the nickel cluster by oxygen atoms after the nucleation of a carbyne
chain. The obtained results were compared with available theoretical, simulation and experimental outcomes. This study provides
useful information on the synthesis of new carbon nanostructures, especially carbyne-based nanodevices for tomorrow's
nanotechnology.
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