Structural and optical properties of exotic magnesium monochalcogenide nanoparticles
| Autor: | A. G. Chronis, N. Aravantinos-Zafiris, Mihail M. Sigalas |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Absorption spectroscopy Magnesium Binding energy Nanoparticle chemistry.chemical_element Time-dependent density functional theory Block (periodic table) chemistry Mechanics of Materials Chemical physics Materials Chemistry General Materials Science Molecular orbital Density functional theory |
| Zdroj: | Materials Today Communications. 28:102622 |
| ISSN: | 2352-4928 |
| DOI: | 10.1016/j.mtcomm.2021.102622 |
| Popis: | In this work the structural and optical properties of magnesium monochalcogenide nanoparticles were numerically examined. The calculations were carried out by using Density Functional Theory and Time Dependent Density Functional Theory. All nanoparticles were created from an initial cubic-like building block of the form Mg 4 Y 4 , where Y = S , Se , Te , after elongation along one, two and three perpendicular directions. Τhe Absorption Spectrum, the Binding Energy together with the highest occupied – lowest unoccupied molecular orbitals (HOMO-LUMO) gap, were included in the calculations of magnesium monochalcogenides. The existence of stable structures, over a wide range of morphologies, was one of the main findings of this research, and lead to the study of several exotic nanoparticles. Those nanoparticles may be used in several technological applications, such as gas storage. |
| Databáze: | OpenAIRE |
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