CdS nanoclusters doped with divalent atoms
| Autor: | Riti Gupta, Jon M. Azpiroz, Elisa Jimenez-Izal, Jon M. Matxain, Jesus M. Ugalde |
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| Rok vydání: | 2014 |
| Předmět: |
Absorption spectroscopy
Dopant Chemistry Organic Chemistry Doping Time-dependent density functional theory Catalysis Computer Science Applications Nanoclusters Inorganic Chemistry Condensed Matter::Materials Science Computational Theory and Mathematics Chemical physics Atom Physics::Atomic and Molecular Clusters Density functional theory Physical and Theoretical Chemistry Atomic physics Wurtzite crystal structure |
| Zdroj: | Journal of molecular modeling. 20(6) |
| ISSN: | 0948-5023 |
| Popis: | 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. 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. Furthermore, doping modifies notably the optical spectra of nanoclusters, as the absorption spectra shift to lower energies upon encapsulation. |
| Databáze: | OpenAIRE |
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