Fig. 3: Simulated density distribution of C₂H₂ in SIFSIX-dps-Cu.

C₂H₂ distributions in SIFSIX-dps-Cu by GCMC simulation a at 1 kPa and b at 100 kPa and 298 K, viewed along the (CuSiF₆)_∞ chains. c DFT-D calculated C₂H₂ binding mode in SIFSIX-dps-Cu. d Packing mode of C₂H₂-loaded SIFSIX-dps-Cu structure.