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yangxing0827银虫 (小有名气)
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[求助]
Reflex利用实验XRD数据确定空间点群和晶格参数，然后搭建COF结构。
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| The supposed structure of COF-LZU1 is analogous to that of COF-54, while each edge of the hexagonal ring was substituted by the framework of (N1E,N4E)-N1,N4-dibenzylidenebenzene-1,4-diamine, the geometry of which was optimized with MS DMol3 module..Firstly, we degraded the symmetry of lattice to P1, inserted the optimised monomer in the empty cell, omitted the redundant carbon atoms and all the hydrogen atoms, and promoted the symmetry to P6/m, outputting the crude structure of COF-LZU1。在文献中看到这一句话，从Firstly后面没看懂，这里很明显是搭建COF的结构的，请教一下是什么意思？具体应该怎么操作。 |
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