Part 1. Structure optimization of MOFs and pore size ...
It is worth to notice that MOF Ni 3 (HITP) 2 has been found to have a bulk electrical conductivity of 5,000 S m-1 (Ref. 27), whereas the other two (Ni 3 (HHB) 2 and Ni 3 (HITP) 2) have yet been synthesized.Therefore, we performed DFT calculations on these three types of MOFs in AA stacking; their density of states (DOS) revealed that all these MOFs are conductive (Supplementary Figure 2). ................
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