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Effects of grain boundaries (GBs) in graphene on adsorption and diffusion of sodium were investigated using first principle calculations. Results showed that the presence of GBs in graphene enhanced the adsorption of sodium, with their adsorption energies in the range of −1.32∼-0.79 eV, which were lower than the value of −0.67 eV for sodium adsorbed on pristine graphene. The diffusion energy barriers...
The ability to produce homogeneous defect-free carbon nanotubes (CNTs) represents a major challenge in terms of utility and cost. Specifically, the existence of grain boundaries (GBs) are ubiquitous in large diameter CNTs obtained by various large-scale growth methods and their effects on the mechanical properties of CNTs are not fully explored. Understanding the influence of the grain size and the...
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