Comparative study of defects in graphene flake grown on amorphous and crystalline copper surfaces

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{
  "created": "2025-04-16T21:10:34.945639+00:00", 
  "metadata": {
    "license_addendum": null, 
    "keywords": [
      "Graphene", 
      "density-functional theory", 
      "graphene growth", 
      "metal substrate", 
      "copper"
    ], 
    "is_last": true, 
    "title": "Comparative study of defects in graphene flake grown on amorphous and crystalline copper surfaces", 
    "conceptrecid": "2639", 
    "edited_by": 576, 
    "contributors": [
      {
        "familyname": "Arango-Tabares", 
        "affiliations": [
          "Biophysics of Tropical Diseases Max Planck Tandem Group, Universidad de Antioquia UdeA, Medellin, Colombia"
        ], 
        "givennames": "Laura"
      }, 
      {
        "familyname": "Correa", 
        "affiliations": [
          "Facultad de Ciencias Basicas, Universidad de Medellin, Medellin, Colombia"
        ], 
        "givennames": "Julian D."
      }, 
      {
        "email": "olga.lopeza@udea.edu.co", 
        "familyname": "Lopez-Acevedo", 
        "affiliations": [
          "Biophysics of Tropical Diseases Max Planck Tandem Group, Universidad de Antioquia UdeA, Medellin, Colombia"
        ], 
        "givennames": "Olga"
      }
    ], 
    "references": [
      {
        "citation": "Materials Research Express (Submitted)", 
        "type": "Journal reference"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "_oai": {
      "id": "oai:materialscloud.org:2640"
    }, 
    "status": "published", 
    "doi": "10.24435/materialscloud:mb-da", 
    "owner": 1747, 
    "id": "2640", 
    "publication_date": "Apr 17, 2025, 17:37:33", 
    "description": "We performed a computational study using Density Functional Theory calculations on a copper-graphene system. A global minima search was performed using the Minima Hopping algorithm to find multiple graphene isomers that can appear on different substrates. As a model of copper substrate, we used a 112 copper atom cluster and as a model of graphene flake, we used 40 carbon atoms on top of the copper surface. The system was placed in vacuum to guarantee no interaction between images.\n\nThe dataset contains coordinates of graphene flake isomers on crystalline and amorphous Cu substrates.", 
    "mcid": "2025.61", 
    "version": 1, 
    "_files": [
      {
        "size": 39317, 
        "description": "Coordinates in xyz format of all configurations output of the search algorithm.", 
        "key": "Minima_Hopping_configurations.zip", 
        "checksum": "md5:4cc3b556a7794c8d3d5d1f9b0b3df2fc"
      }
    ]
  }, 
  "updated": "2025-04-17T15:37:33.264303+00:00", 
  "id": "2640", 
  "revision": 2
}