Effect of hydrogen adsorption on the formation and annealing of Stone–Wales defects in graphene
The heights of energy barriers preventing the formation and annealing of Stone–Wales defects in graphene with a hydrogen atom adsorbed on the defect or in its immediate vicinity have been calculated using the atomistic computer simulation. It has been shown that, in the presence of hydrogen, both barriers are significantly lower than those in the absence of hydrogen. Based on the analysis of the potential energy surface, the frequency factors have been calculated for two different paths of the Stone–Wales transformation, and the temperature dependences of the corresponding annealing times of the defects have been found. The results obtained have been compared with the first-principles calculations and molecular dynamics data.
KeywordsHydrogen Atom Energy Barrier Annealing Time Potential Energy Surface Adsorption Energy
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