Modeling symmetric and defect-free carbon schwarzites into various zeolite templates

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{
  "revision": 3, 
  "id": "1888", 
  "created": "2023-09-05T07:27:10.274166+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:r0-ef", 
    "status": "published", 
    "title": "Modeling symmetric and defect-free carbon schwarzites into various zeolite templates", 
    "mcid": "2023.138", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Cif files containing the atomic coordinates for the computed schwarzite models.", 
        "key": "Schwarzites_models.zip", 
        "size": 96809, 
        "checksum": "md5:f2733f6467eff32fcfe9552018d6b958"
      }
    ], 
    "owner": 1120, 
    "_oai": {
      "id": "oai:materialscloud.org:1888"
    }, 
    "keywords": [
      "Schwarzites", 
      "Zeolite-templated nanostructures", 
      "Carbon nanotubes", 
      "Random symmetric generation"
    ], 
    "conceptrecid": "1887", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1016/j.carbon.2023.118385", 
        "citation": "E. Marazzi, A. Ghojavand, J. Pirard, G. Petretto, J.-C. Charlier and G.-M. Rignanese, Carbon 215, 118385 (2023)"
      }
    ], 
    "publication_date": "Sep 07, 2023, 08:53:20", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1888", 
    "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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "enrico.marazzi@uclouvain.be", 
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des \u00c9toiles 8, Louvain-la-Neuve 1348, Belgium"
        ], 
        "familyname": "Marazzi", 
        "givennames": "Enrico"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des \u00c9toiles 8, Louvain-la-Neuve 1348, Belgium"
        ], 
        "familyname": "Ghojavand", 
        "givennames": "Ali"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des \u00c9toiles 8, Louvain-la-Neuve 1348, Belgium"
        ], 
        "familyname": "Pirard", 
        "givennames": "J\u00e9r\u00e9mie"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des \u00c9toiles 8, Louvain-la-Neuve 1348, Belgium"
        ], 
        "familyname": "Petretto", 
        "givennames": "Guido"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des \u00c9toiles 8, Louvain-la-Neuve 1348, Belgium"
        ], 
        "familyname": "Charlier", 
        "givennames": "Jean-Christophe"
      }, 
      {
        "affiliations": [
          "Institute of Condensed Matter and Nanosciences, UCLouvain, Chemin des \u00c9toiles 8, Louvain-la-Neuve 1348, Belgium", 
          "School of Materials Science and Engineering, Northwestern Polytechnical University, No. 127 Youyi West Road, Xi\u2019an 710072 Shaanxi, PR China"
        ], 
        "familyname": "Rignanese", 
        "givennames": "Gian-Marco"
      }
    ], 
    "edited_by": 1120
  }, 
  "updated": "2023-09-12T08:10:15.137147+00:00"
}