We investigated how the properties of graphdiynes (2D carbon crystals) depend on the topology of sp and sp2 carbon connections. By a theoretical work we have outlined the role of the structure of molecular fragments in the final properties of extended sp-sp2 carbon crystals. By means of quantum calculations based on density functinal theory (DFT) we have analyzed how topology induce different conjugation effects and hence different properties such as the HOMO-LUMO gap. By using a parameter to evaluate the degree of conjugation we find a nice correlation between Raman vibrational frequencies and HOMA. The work has been published on Carbon and has been done within the EspLORE ERC project and involving team members from the Department of Energy and from the Department of Chemistry, Materials and Chemical Engineering ‘G. Natta’ of Politecnico di Milano.
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