First-Principles Calculation of Photoabsorption Spectra of Cadmium Selenide Clusters

• 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

Abstract

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

Keywords

• First-principles
• CdSe
• photoabsorption spectra

Details

• CRID: 1390282679225948032
• NII Article ID: 10024402543
• NII Book ID: AA1151294X
• DOI: 10.2320/matertrans.mb200825
• ISSN: 13475320
• ISSN: 13459678
• NDL BIB ID: 9695337
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I9695337
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/49/11/49_MB200825/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed