{
  "id": "1306.2766",
  "version": "v1",
  "published": "2013-06-12T09:41:25.000Z",
  "updated": "2013-06-12T09:41:25.000Z",
  "title": "Concavity Effects on the Optical Properties of Aromatic Hydrocarbons",
  "authors": [
    "Caterina Cocchi",
    "Deborah Prezzi",
    "Alice Ruini",
    "Marilia J. Caldas",
    "Annalisa Fasolino",
    "Elisa Molinari"
  ],
  "doi": "10.1021/jp4036259",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "We study the modifications on the ground and excited state properties of polycyclic aromatic hydrocarbons (PAHs), induced by the variation of concavity and $\\pi$-connectivity. Inspired by experimentally feasible systems, we study three series of PAHs, from H-saturated graphene flakes to geodesic buckybowls, related to the formation of fullerene C60 and C50-carbon nanotube caps. Working within the framework of quantum chemistry semi-empirical methods AM1 and ZINDO/S, we find that the interplay between concavity and \\pi-connectivity shifts the bright optical lines to higher energies, and introduces symmetry-forbidden dark excitations at low energy. A generally good agreement with the available experimental data supports our results, which can be viewed as the basis for designing optical properties of novel curved aromatic molecules.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2013-06-12T09:41:25.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "optical properties",
      "concavity effects",
      "quantum chemistry semi-empirical methods am1",
      "c50-carbon nanotube caps",
      "polycyclic aromatic hydrocarbons"
    ],
    "tags": [
      "journal article"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2013arXiv1306.2766C"
    }
  }
}