Enrico Marazzi^1*, Ali Ghojavand¹, Jérémie Pirard¹, Guido Petretto¹, Jean-Christophe Charlier¹, Gian-Marco Rignanese^1,2

1 Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des Étoiles 8, Louvain-la-Neuve 1348, Belgium

2 School of Materials Science and Engineering, Northwestern Polytechnical University, No. 127 Youyi West Road, Xi’an 710072 Shaanxi, PR China

* Corresponding authors emails: enrico.marazzi@uclouvain.be

DOI10.24435/materialscloud:r0-ef [version v1]

Publication date: Sep 07, 2023

How to cite this record

Enrico Marazzi, Ali Ghojavand, Jérémie Pirard, Guido Petretto, Jean-Christophe Charlier, Gian-Marco Rignanese, Modeling symmetric and defect-free carbon schwarzites into various zeolite templates, Materials Cloud Archive 2023.138 (2023), doi: 10.24435/materialscloud:r0-ef.

Description

Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes - CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures.

Materials Cloud sections using this data

Files

File name	Size	Description
Schwarzites_models.zip MD5md5:f2733f6467eff32fcfe9552018d6b958	94.5 KiB	Cif files containing the atomic coordinates for the computed schwarzite models.

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External references

Keywords

Schwarzites Zeolite-templated nanostructures Carbon nanotubes Random symmetric generation