Healing mechanism of multi-vacancy defective graphene under carbon irradiation

LK Wang and FL Duan, FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 27, 247-255 (2019).

DOI: 10.1080/1536383X.2019.1566223

The irradiation healing process of defective graphene was studied by reactive molecular dynamics simulation of injecting C atoms on a multi- vacancy graphene sheet. We studied the effect of environment temperature and incident energy of injected atoms on healing process of defective graphene. Our simulations show that a relatively high temperature (about 1600 K) is prerequisite for perfect healing of defective graphene. Moreover, an appropriate incident energy for injected atoms (0.16 eV/atom for similar to 1800 K) is also necessary for perfect healing, even under a suitable temperature for perfect healing. Defect structures, such as carbon chains and blister-like structures, will occur and hinder the healing process, if the adsorption process (determined basically by incident energy) is faster than the reorganization process (dominated by temperature). In addition, the temperature dependence of reorganization capability of graphene was further studied by molecular dynamics simulation of relaxing an intact graphene sheet with adsorbed atoms. The analysis of the evolution of various micro-structures, emerged during the reorganization simulations, is helpful for deeply understanding the healing mechanism of defective graphene sheet under carbon irradiation.

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