{
  "id": "0907.0249",
  "version": "v2",
  "published": "2009-07-02T15:40:41.000Z",
  "updated": "2009-07-07T17:56:39.000Z",
  "title": "Energetics and dynamics of H$_2$ adsorbed in a nanoporous material at low temperature",
  "authors": [
    "Lingzhu Kong",
    "Guillermo Román-Pérez",
    "José M. Soler",
    "David C. Langreth"
  ],
  "comment": "5 pagers, 4 figures. added references",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying rotational and translational energy levels were calculated, based on the orientation and position dependent potential energy surface at the two binding sites. A consistent picture is obtained between the calculated rotational-translational transitions for different H$_2$ loadings and those measured by inelastic neutron scattering exciting the singlet to triplet (para to ortho) transition in H$_2$. The H$_2$ binding energy after zero point energy correction due to the rotational and translational motions is predicted to be $\\sim$100 meV in good agreement with the experimental value of $\\sim$90 meV.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2009-07-07T17:56:39.000Z"
    }
  ],
  "analyses": {
    "subjects": [
      "68.43.Bc",
      "68.43.Fg",
      "84.60.Ve"
    ],
    "keywords": [
      "low temperature",
      "nanoporous material",
      "position dependent potential energy surface",
      "van der waals density-functional calculations",
      "nanoporous metal organic framework structure"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "doi": "10.1103/PhysRevLett.103.096103",
      "journal": "Physical Review Letters",
      "year": 2009,
      "month": "Aug",
      "volume": 103,
      "number": 9,
      "pages": "096103"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 5,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2009PhRvL.103i6103K"
    }
  }
}