{
  "id": "1511.05636",
  "version": "v1",
  "published": "2015-11-18T01:22:27.000Z",
  "updated": "2015-11-18T01:22:27.000Z",
  "title": "Theoretical study of transport properties of B40 and its endohedral borospherenes in single-molecule junctions",
  "authors": [
    "Chengbo Zhu",
    "Xiaolin Wang"
  ],
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "C60 fullerene has been studied extensively, as it is considered to be a good candidate for building single-molecule junctions. Here, we theoretically demonstrate that the conductance of single-molecule junctions based on a newly discovered molecule, borospherene (B40), is comparable to that for the C60-based junction with its more delocalized {\\pi} electrons. The charge injection efficiency in the B40-based junction is improved, as up to 7 atoms in direct contact with the electrode are possible in the Au-B40-Au junction. Interestingly, a higher number of atoms in direct contact with the electrode does not result in a higher number of conduction channels because of the unique chemical bonding in the B40 molecule, without two-center two- electron bonds. The transport properties of Au-B40-Au junctions can be proved by doping. With a Ca, Sr, or Y atom encapsulated into the B40 cage, the conductance at zero bias increases significantly. Moreover, our calculations show that the lowest unoccupied molecular orbital dominates the low-bias transport, as the thermopower in these junctions is negative. Our study indicates that B40 is an attractive new platform for designing highly conductive single-molecule junctions for future molecular circuits.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2015-11-18T01:22:27.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "transport properties",
      "endohedral borospherenes",
      "theoretical study",
      "highly conductive single-molecule junctions",
      "higher number"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}