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.
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,
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