Mechanism of the formation of carbon nanotubes in electrochemical processes

Quantum-chemical methods were used to examine the possible mechanism of the formation of carbon nanotubes under conditions of an electrolytic bath, i.e., in the presence of small graphene sheet fragments immersed in a medium composed of alkali metal and halogen atoms. It was demonstrated that the optimal configuration of a graphene fragment with lithium atoms attached corresponds to an arrangement in which the lithium atoms are located at the edge of the fragment while the halogen atoms remain at the initial positions, without migrating over the fragment. When such graphene fragments with alkali metal and halogen atoms attached interact with one another, a complex is formed, which then spontaneously rearranges into a nanotube-like structure with open ends.