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Findings on Nanotechnology Discussed by Investigators at DIPC (CdS nanoclusters doped with divalent atoms)

August 12, 2014

By a News Reporter-Staff News Editor at Life Science Weekly -- Current study results on Nanotechnology have been published. According to news reporting out of Donostia San Sebastian, Spain, by NewsRx editors, research stated, "ZnS and CdS small nanoclusters have been predicted to trap alkali metals and halogen atoms. However would this kind of nanocompounds be able to encapsulate dianions and dications? This would be very interesting from an experimental point of view, since it would allow the isolation of such divalent ions."

Our news journalists obtained a quote from the research from DIPC, "Moreover, the resulting endohedral complexes would serve as building blocks for new cluster-assembled materials, with enhanced stability arising from the electrostatic interaction between the incarcerated ions. In this work we have studied the structure and stability of (X@(CdS)(i))(+/- 2) with X = Be, Mg, Ca, O, S, Se and i = 9, 12, 15, 16 on the basis of Density Functional Theory and Quantum Molecular Dynamics simulations. Most of the nanoclusters are found to trap both chalcogen and alkaline earth atoms. Furthermore, the chalcogen doped clusters are calculated to be both thermodynamically and thermally stable. However, only a few of alkaline earth metal doped structures are predicted to be thermally stable. Therefore, the charge of the dopant atom appears to be crucial in the endohedral doping. Additionally, the absorption spectra of the title compounds have been simulated by means of Time Dependent Density Functional Theory (TDDFT) calculations. The calculated optical features show a blueshift with respect to the bulk CdS wurtzite."

According to the news editors, the research concluded: "Furthermore, doping modifies notably the optical spectra of nanoclusters, as the absorption spectra shift to lower energies upon encapsulation."

For more information on this research see: CdS nanoclusters doped with divalent atoms. Journal of Molecular Modeling, 2014;20(6):486-497. Journal of Molecular Modeling can be contacted at: Springer, 233 Spring St, New York, NY 10013, USA. (Springer -; Journal of Molecular Modeling -

Our news journalists report that additional information may be obtained by contacting E. Jimenez-Izal, Donostia Int Phys Center DIPC, Donostia San Sebastian 20080, Euskadi, Spain. Additional authors for this research include J.M. Azpiroz, R. Gupta, J.M. Matxain and J.M. Ugalde (see also Nanotechnology).

Keywords for this news article include: Spain, Europe, Nanoclusters, Nanotechnology, Emerging Technologies, Donostia San Sebastian

Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2014, NewsRx LLC

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Source: Life Science Weekly

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