Fig. 4: Arrangement of water molecules within atomic-scale graphene capillaries of MOGMs. | Nature Communications

Fig. 4: Arrangement of water molecules within atomic-scale graphene capillaries of MOGMs.

From: Anomalous water molecular gating from atomic-scale graphene capillaries for precise and ultrafast molecular sieving

Fig. 4: Arrangement of water molecules within atomic-scale graphene capillaries of MOGMs.

a In-situ FTIR for the absorbance of water inside MOGMs from 37% to 100% of environmental relative humidity (R.H.). Water content increases from top to bottom. Different spectral ranges are shown to highlight vibrational modes of intercalated or adsorbed water. b Gaussian fits of five OH stretching modes shown in cyan, blue, orange, green, and red from lower frequencies to high frequencies, illustrating the decreasing number of H-bonds for H2O molecule (HB·H2O) in average. c DFT calculations for the optimized arrangement of water molecules within the graphene capillaries with the interspacing of 6.0 Å, showing a close to hexagonal-type ordered structure with the HB·H2O being about 4 and 5. Red: oxygen atoms, white: hydrogen atoms, gray or cyan grids: graphene layers.

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