Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation
Autor: | Antara Banerjee, Debashis Bandyopadhyay, Ravi Trivedi |
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Rok vydání: | 2021 |
Předmět: |
Materials science
Binding energy 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics Electron localization function 0104 chemical sciences Electronic Optical and Magnetic Materials Nanoclusters symbols.namesake Far infrared Chemical physics Density of states symbols Density functional theory 0210 nano-technology Raman spectroscopy |
Zdroj: | Physica E: Low-dimensional Systems and Nanostructures. 131:114725 |
ISSN: | 1386-9477 |
Popis: | Present study reports the investigation of the electronic structure, stability and electron localization function (ELF) of endohedrally doped AgPbn clusters under frame work of density functional theory . From the variation of different thermodynamic and chemical parameters, such as, binding energy, embedding energy, fragmentation energy, chemical potential and chemical hardness, etc. during the growth process, we found that the AgPb 10 and AgPb12 are relatively stable species. The density of states (DOS) explains that the strong p–d hybridization is responsible for the stability of these clusters. On the other hand, the bonding characteristics have been analyzed using electron localization function (ELF). The analysis of ELF in the most stable AgPb10 and AgPb12 clearly confirmed that the electrons are tending to localize on the outer side of the cage structure. Calculated HOMO-LUMO gaps of AgPb10 and AgPb12 clusters designate that these clusters could be useful as optical device in the visible region. Calculated IR and Raman spectrum show that the vibrational spectrum are in the far infrared region. |
Databáze: | OpenAIRE |
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