MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
First-Principles Calculation of Photoabsorption Spectra of Cadmium Selenide Clusters
Momoko NagaokaSoh IshiiYoshifumi NoguchiKaoru Ohno
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2008 Volume 49 Issue 11 Pages 2420-2423

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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.

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© 2008 The Japan Institute of Metals and Materials
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