Dielectric response and excitations of hydrogenated free-standing graphene

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{
  "metadata": {
    "title": "Dielectric response and excitations of hydrogenated free-standing graphene", 
    "references": [
      {
        "comment": "Preprint in which the method is described and data is discussed", 
        "type": "Preprint", 
        "citation": "M. G. Betti et al., \"Dielectric response and excitations of hydrogenated free-standing graphene\""
      }
    ], 
    "_files": [
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      {
        "description": "Information on this entry", 
        "key": "README.txt", 
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        "size": 980
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      {
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      {
        "description": "BSE (and GW) gaps for all the systems studied.", 
        "key": "optical_gaps.json", 
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    ], 
    "keywords": [
      "BIG-MAP", 
      "BSE", 
      "first principles", 
      "hydrogenated graphene", 
      "nanoporous graphene", 
      "MaX", 
      "Yambo code", 
      "density-functional theory", 
      "high-resolution electron energy-loss spectroscop", 
      "HREELS"
    ], 
    "status": "published", 
    "mcid": "2023.40", 
    "publication_date": "Mar 10, 2023, 09:08:37", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "is_last": true, 
    "version": 2, 
    "doi": "10.24435/materialscloud:9b-34", 
    "conceptrecid": "1575", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1683"
    }, 
    "description": "The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing Gr veils in nanoporous graphene. The effects of local rehybridization from sp\u00b2 to sp\u00b3 chemical bonding are investigated by combining X-ray photoelectron spectroscopy and high-resolution electron energy-loss spectroscopy (HREELS) with ab-initio based modelling. The hydrogen adatoms on the C sites induce a stretching frequency, clearly identified in vibrational spectra thanks to the use of the D isotope, which is compatible with the predicted fingerprints of adsorption on both sides of Gr corresponding to the graphane configuration. HREELS of the deuterated samples shows a wide opening of the optical band gap, consistent with the modified spectral density observed in the valence band photoemission. The results are in agreement with ab-initio calculations by GW and Bethe-Salpeter equation approaches, showing a large quasiparticle gap opening and huge excitonic binding energy", 
    "owner": 122, 
    "contributors": [
      {
        "email": "miki.bonacci@nano.cnr.it", 
        "givennames": "Miki", 
        "familyname": "Bonacci", 
        "affiliations": [
          "FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy", 
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Elisa", 
        "familyname": "Molinari", 
        "affiliations": [
          "FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy", 
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }, 
      {
        "givennames": "Deborah", 
        "familyname": "Prezzi", 
        "affiliations": [
          "S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
        ]
      }
    ], 
    "id": "1683"
  }, 
  "revision": 2, 
  "created": "2023-03-09T15:00:43.058179+00:00", 
  "updated": "2023-03-10T08:08:37.768373+00:00", 
  "id": "1683"
}