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This study employs quantum Monte Carlo calculations to analyze the cohesion energetics of various carbon allotropes, including diamond, graphene, and graphynes. The findings indicate that DFT methods tend to overestimate cohesive energies, particularly for structures with higher sp-bonded carbon ratios, with graphyne exhibiting significantly lower cohesive energies than graphene. The research concludes that accurate estimates of cohesive energy for new carbon allotropes can be derived from known carbon-carb

Author

upretysar

Language

EN