The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters
[Display omitted] •The great stability of PdGe16 and PtGe16 clusters.•The valence electrons are delocalized and exhibit a shell structure.•The metal is able to give both s- and d-type electrons to be reorganized.•PdGe16 and PtGe16 are suggested to be good candidates to be used as building blocks. St...
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| Published in: | Computational and theoretical chemistry Vol. 1181; p. 112830 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
01-07-2020
Elsevier |
| Subjects: | |
| Online Access: | Get full text |
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| Summary: | [Display omitted]
•The great stability of PdGe16 and PtGe16 clusters.•The valence electrons are delocalized and exhibit a shell structure.•The metal is able to give both s- and d-type electrons to be reorganized.•PdGe16 and PtGe16 are suggested to be good candidates to be used as building blocks.
Structural, electronic and optical properties of germanium clusters doped with palladium and platinum atoms MGen (M = Pd,Pt and n = 1–20) are investigated in the framework of the density-functional theory. From n ≥ 10 or 11, the cage-like structures where the doping atom is totally encapsulated inside a Gen cage are favored. Relative stabilities of different MGen clusters have been analyzed from the average binding energies, second energy differences, HOMO–LUMO gap, and the vertical ionization potential and electronic affinity. Our results show that the clusters of MGen (M = Pd,Pt) with n = 10, 12, 16 and 18 exhibit relative high stability. Optical absorption spectra are predicted to be unable to discriminate the endohedral and exohedral structures. |
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| ISSN: | 2210-271X 2210-2728 |
| DOI: | 10.1016/j.comptc.2020.112830 |