【摘 要】
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Two-dimentional covalent organic frameworks(COFs)have attracted great interests in many applications such as gas storage/separation,optoelectronics,and catalysis.However,the electronic structures of t
【机 构】
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College of Chemistry and Molecular Sciences,Wuhan University,Wuhan,430072
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Two-dimentional covalent organic frameworks(COFs)have attracted great interests in many applications such as gas storage/separation,optoelectronics,and catalysis.However,the electronic structures of these porous materials are less known.First-principles DFT/DFTB methods were employed to reveal the 2D atomic conformations of the tetrathiafulvalene(TTF)/p-diaminobenzene(DAB),pyrene/DAB,TTF/azine,and pyrene/azine COFs.It was found that the relative stabilization of these structures depends on the orientations of the knot linkages with either parallel or perpendicular arrangements.Moreover,the optimized topology of porous crystalline is sensitive to the levels of theory.This preliminary theoretical work sheds new light on the experimental observations(e.g.,the XRD and electronic features).
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