Modelling Symmetric and Defect-free Carbon Schwarzites into Various Zeolite Templates

Enrico Marazzi, Ali Ghojavand, Jérémie Pirard, Guido Petretto, Jean-Christophe Charlier, and Gian-Marco Rignanese

This is the webpage supporting the paper Modelling Symmetric and Defect-free Carbon Schwarzites into Various Zeolite Templates.

From this webpage, you can access all the data related to the current work:

Generated schwarzite models: repository
Python code: repository
An Excel file that reproduces Table S1 of the Supplementary Information: visualize and download
Interactive version of Figure 1a and Figure 1b created with chemiscope [1].

Figure 1a — Figure 1a: Energy per atom of the different schwarzites for the zeolite templates that can accommodate a CNT. The energy ∆E is reported as a function of R_ch (the radius of the largest channel in the zeolite) with respect to the energy of the largest CNT that can be accommodated in the template (i.e., such that the radius of the channel allows for exactly 1.6 Å of vacuum), as defined in equation 2 of the paper. The colormap represents the largest free sphere diameter. [Click on the image to open]

Figure1b — Figure 1b: Energy per atom of the different schwarzites for the zeolite templates that cannot accommodate a CNT. The energy ∆E′ is reported with respect to that of C60, as defined in equation 1 of the paper. The colormap represents the largest free sphere diameter. [Click on the image to open]

References

[1] G. Fraux, R. K. Cersonsky, M. Ceriotti, Chemiscope: Interactive Structure-Property Explorer for Materials and Molecules. Journal of Open Source Software 5 (51), 2117 (2020)