First-Principles Calculation of Photoabsorption Spectra of Cadmium Selenide Clusters

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  • Nagaoka Momoko
    Department of Physics, Yokohama National University
  • Ishii Soh
    Department of Physics, Yokohama National University
  • Noguchi Yoshifumi
    Computational Materials Science Center, National Institute for Materials Science
  • Ohno Kaoru
    Department of Physics, Yokohama National University

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Description

Photoabsorption spectra of magic-number cluster, (CdSe)34, in a pearl-necklace geometry are calculated for the first time by a first-principles approach based on the density functional theory. Photoabsorption spectra for the (CdSe)34 isolated-cage geometry is also calculated. We confirmed the size dependence by comparing them with our former result of smaller magic-number cluster, (CdSe)13. Three different types of supercells are supposed to simulate the pearl-necklace geometry and a double-peak structure is found in a particular supercell. We found that the cluster geometry in this supercell is the most stable among the three.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 49 (11), 2420-2423, 2008

    The Japan Institute of Metals and Materials

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