{
  "id": "cond-mat/0405232",
  "version": "v2",
  "published": "2004-05-11T15:54:25.000Z",
  "updated": "2004-05-13T13:48:03.000Z",
  "title": "Ab initio results for the electronic structure of C_50Cl_10",
  "authors": [
    "Steven W. D. Bailey",
    "Colin J. Lambert"
  ],
  "comment": "2pages, 2 figures, 1 table",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy compared with C_60, the belt of chlorines atoms stabilize the C_50Cl_10 fullerene by increasing the energy gap to approximately that of C_60 and lowering the total free energy. We also examine the effects of inter-cage separation on the band structure for infinite periodic C_50Cl_10 chains where a high degree of dispersion is found to persist for separations beyond the predicted C_60 - C_60 distance of closest approach.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2004-05-13T13:48:03.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "ab initio results",
      "electronic structure",
      "ab initio density functional theory",
      "high total free energy"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 2,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2004cond.mat..5232B"
    }
  }
}