Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures
Developing advanced materials with enhanced performance through the doping of nanoclusters is a promising strategy. However, there remains an insufficient understanding of the specific effects induced by such doped nanoclusters, particularly regarding the structural evolution pattern after doping wi...
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2025-05-01
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| author | Chenliang Hao Jucai Yang |
| author_facet | Chenliang Hao Jucai Yang |
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| description | Developing advanced materials with enhanced performance through the doping of nanoclusters is a promising strategy. However, there remains an insufficient understanding of the specific effects induced by such doped nanoclusters, particularly regarding the structural evolution pattern after doping with rare-earth elements and their impact on performance. To solve this problem, we used first-principles calculation to study the structural evolution pattern and spectroscopic properties of anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) nanoclusters through the ABCluster global search technique coupled with the mPW2PLYP double-hybrid density functional theory. The results revealed that the geometrical evolution pattern is from the typical Tb-linked structures (for <i>n</i> = 10–13, in which Tb acts as a linker connecting two germanium sub-clusters) to Tb-centered cage configurations (for <i>n</i> = 14–17). The simulated photoelectron spectroscopy of anionic TbGe<sub>16</sub> agrees well with its experimental counterpart. Furthermore, we calculated properties such as infrared spectroscopy, Raman spectroscopy, ultraviolet–visible (UV–vis) spectra, magnetism, charge transfer, the HOMO-LUMO gap, and relative stability. The results suggest that TbGe<sub>12</sub><sup>−</sup> and TbGe<sub>16</sub><sup>−</sup> clusters, with their remarkable stability and tunable photothermal properties, can serve as ideal building blocks for developing novel functional nanomaterials. These clusters demonstrate promising applications in solar photothermal conversion, photoelectric conversion, and infrared imaging technologies through their distinct one- and three-dimensional architectures, respectively. |
| format | Article |
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| spelling | doaj-art-b63c2ad951ab428db12ea5a2a7638a902025-08-20T02:31:20ZengMDPI AGMolecules1420-30492025-05-01309206610.3390/molecules30092066Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated StructuresChenliang Hao0Jucai Yang1Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, ChinaInner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, ChinaDeveloping advanced materials with enhanced performance through the doping of nanoclusters is a promising strategy. However, there remains an insufficient understanding of the specific effects induced by such doped nanoclusters, particularly regarding the structural evolution pattern after doping with rare-earth elements and their impact on performance. To solve this problem, we used first-principles calculation to study the structural evolution pattern and spectroscopic properties of anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) nanoclusters through the ABCluster global search technique coupled with the mPW2PLYP double-hybrid density functional theory. The results revealed that the geometrical evolution pattern is from the typical Tb-linked structures (for <i>n</i> = 10–13, in which Tb acts as a linker connecting two germanium sub-clusters) to Tb-centered cage configurations (for <i>n</i> = 14–17). The simulated photoelectron spectroscopy of anionic TbGe<sub>16</sub> agrees well with its experimental counterpart. Furthermore, we calculated properties such as infrared spectroscopy, Raman spectroscopy, ultraviolet–visible (UV–vis) spectra, magnetism, charge transfer, the HOMO-LUMO gap, and relative stability. The results suggest that TbGe<sub>12</sub><sup>−</sup> and TbGe<sub>16</sub><sup>−</sup> clusters, with their remarkable stability and tunable photothermal properties, can serve as ideal building blocks for developing novel functional nanomaterials. These clusters demonstrate promising applications in solar photothermal conversion, photoelectric conversion, and infrared imaging technologies through their distinct one- and three-dimensional architectures, respectively.https://www.mdpi.com/1420-3049/30/9/2066ground-state structure of anionic germanium clusters doped with terbiumstructural evolution patternsmagnetismsimulated photoelectron spectroscopyUV–vis spectra |
| spellingShingle | Chenliang Hao Jucai Yang Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures Molecules ground-state structure of anionic germanium clusters doped with terbium structural evolution patterns magnetism simulated photoelectron spectroscopy UV–vis spectra |
| title | Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures |
| title_full | Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures |
| title_fullStr | Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures |
| title_full_unstemmed | Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures |
| title_short | Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i><sub>n</sub></i> (<i>n</i> = 6–17) Nanoclusters: From Tb-Lined to Tb-Encapsulated Structures |
| title_sort | geometrical evolution pattern and spectroscopic properties of terbium doped germanium anionic tbge i sub n sub i i n i 6 17 nanoclusters from tb lined to tb encapsulated structures |
| topic | ground-state structure of anionic germanium clusters doped with terbium structural evolution patterns magnetism simulated photoelectron spectroscopy UV–vis spectra |
| url | https://www.mdpi.com/1420-3049/30/9/2066 |
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