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The Electronic Structure of Capped and Uncapped CdS Nanoparticles

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Abstract:

The electronic structure of spherical CdmSn nanoparticles having zinc-blende symmetry and the diameters of up to around 3 nm has been studied by Hartree-Fock theory to find out the effect of the cluster size on the optical energy gap between HOMO and LUMO. The effect of encapsulation on the electronic structure has been also investigated for CdS4 and Cd13S4 clusters embedded in SiO2 matrix and sodalite cage by Hartree-Fock theory. It was found that the energy gap of CdS nanoparticles can be regulated by both the cluster size and the interface provided by the SiO2 matrix and sodalite cage. The energy gap between HOMO and LUMO has been found to be increased to upper boundary of the visible spectra when CdS4 and Cd13S4 clusters have been embedded in either SiO2 matrix or sodalite cage.

Keywords: CADMIUM SULFIDE NANOPARTICLES; CAPPED CDS CLUSTERS; HARTREE-FOCK THEORY; HOMO; LUMO; PM3; SIO2 MATRIX; SODALITE CAGE; UNCAPPED CDS CLUSTERS

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2008.A219

Publication date: 2008-02-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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