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Ab-initio calculations of chemical and optoelectronic properties of 7-atom Pt-Y [Y = Li, Na, K]
- Source :
- Journal of Nanoparticle Research. 21
- Publication Year :
- 2019
- Publisher :
- Springer Science and Business Media LLC, 2019.
-
Abstract
- Using density functional theory, we investigated structural, chemical, electronic, and optical properties of the 7 neutral atom Pt-Y [Y = Li, Na, K] pure and nanoalloys. The generalized gradient approximation and ultrasoft pseudopotential are considered. Interesting results are achieved. In particular, Pt6Li cluster shows a higher absolute value of the binding energy (BE) whereas in all other Pt7-mYm systems, this value decreases when m increases. The more the atomic radius increases, the less the resulting alkali metal nanoclusters are cohesive. The most stable structure of Pt7-mYm cluster is obtained when m = 4 for Li and Na atoms, whereas for K atom, this occurs for m = 3. Moreover, the calculated absorption spectra of the Pt7-mYm (m = 2, 4, 6) have revealed that the doping with Li, Na, and K widens the absorption band. Also, the absorption spectra obtained are more pronounced in the low energy zone. It appears that the electron absorption strength is high in low excitation energy zone. On the other hand, the nanoclusters with m = 1, 3, 5, 7 (odd numbers of electrons) showed metallic character with absorption spectra that could not be easily guessed through the present numerical calculations. The nanoclusters Pt7-mYm with even numbers of dopant atoms showed semiconductor properties with the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap increasing as the number of doping atoms increases.
- Subjects :
- Materials science
Absorption spectroscopy
Binding energy
Bioengineering
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Molecular physics
Atomic and Molecular Physics, and Optics
0104 chemical sciences
Nanoclusters
Condensed Matter::Materials Science
Absorption band
Modeling and Simulation
Atom
Physics::Atomic and Molecular Clusters
General Materials Science
Molecular orbital
Density functional theory
0210 nano-technology
HOMO/LUMO
Subjects
Details
- ISSN :
- 1572896X and 13880764
- Volume :
- 21
- Database :
- OpenAIRE
- Journal :
- Journal of Nanoparticle Research
- Accession number :
- edsair.doi...........81ffc05ae4bb19def8a5a9999bf630ae