Computational Analysis of Cadmium Sulfide (CdS) Nanocrystals


Jeffry D. Madura Department of Chemistry and Biochemistry, Duquesne University

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The challenge of creating functionalized, robust quantum confined group II–VI semiconductor nanoclusters (NCs) involves the ability to realize size-controlled and size-stable nanocrystallites. The size and stability issues are nontrivial problems that are at the forefront of nanotechnology research. Several recent and key spectroscopic, synthetic, and engineering results have set the stage for timely computational studies that will make significant advances in the atomistic-level and fundamental understanding of the structure, stability, and aqueous assembly of CdS NCs and of higher-order NC architectures with unique physical properties. Building upon previous experimental and computational work, our research objective is to provide both fundamental insights into the aqueous assembly of CdS nanoclusters, as well as practical knowledge used for the construction of higher-order nanocluster architectures with unique physical properties.

The first four sections of this work briefly review the experimental and theoretical knowledge about semiconductor nanocrystals. A more detailed coverage of experimental and theoretical work in semiconductor nanotechnology has been reported. The last three sections cover the application of quantum mechanical (ab initio, DFT, and semiempirical) as well as hybrid quantum/molecular mechanical methods to characterize organic and peptide capped nanocrystals.