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Ab initio study for structure, electric properties and light emission of linear-trans-quinacridone

  • A. Susanto
  • R. Mozo
  • R. MuhidaEmail author
  • T. Kishi
  • M. M. Rahman
  • W. A. Diño
  • H. K. Dipojono
  • H. Kasai
Isolated Molecules and Clusters

Abstract.

The structure, electric properties and emission rate of linear-trans-quinacridone are investigated within the density functional theory (DFT) calculations. We find the structure of the molecule to be planar with an energy gap of 3.06 eV. The emission lifetime from the lowest unoccupied molecular orbital (LUMO) to the highest occupied molecular orbital (HOMO) of this material is found to be 24 ns, which is in good agreement with experimental results.

PACS.

31.70.Hq Time-dependent phenomena: excitation and relaxation processes, and reaction rates 

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Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Authors and Affiliations

  • A. Susanto
    • 1
    • 2
  • R. Mozo
    • 1
  • R. Muhida
    • 1
    Email author
  • T. Kishi
    • 1
  • M. M. Rahman
    • 1
  • W. A. Diño
    • 3
    • 4
    • 5
  • H. K. Dipojono
    • 2
  • H. Kasai
    • 1
  1. 1.Department of Applied PhysicsOsaka UniversityOsakaJapan
  2. 2.Department of Engineering PhysicsInstitut Teknologi BandungBandungIndonesia
  3. 3.Department of PhysicsOsaka UniversityOsakaJapan
  4. 4.Physics DepartmentDe La Salle UniversityManilaPhilippines
  5. 5.Center for the Promotion of Research on Nanoscience and Nanotechnology, Osaka UniversityOsakaJapan

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