Molecules, Год журнала: 2025, Номер 30(9), С. 2066 - 2066
Опубликована: Май 6, 2025
Developing advanced materials with enhanced performance through the doping of nanoclusters is a promising strategy. However, there remains an insufficient understanding specific effects induced by such doped nanoclusters, particularly regarding structural evolution pattern after rare-earth elements and their impact on performance. To solve this problem, we used first-principles calculation to study spectroscopic properties anionic TbGen (n = 6–17) ABCluster global search technique coupled mPW2PLYP double-hybrid density functional theory. The results revealed that geometrical from typical Tb-linked structures (for n 10–13, in which Tb acts as linker connecting two germanium sub-clusters) Tb-centered cage configurations 14–17). simulated photoelectron spectroscopy TbGe16 agrees well its experimental counterpart. Furthermore, calculated infrared spectroscopy, Raman ultraviolet–visible (UV–vis) spectra, magnetism, charge transfer, HOMO-LUMO gap, relative stability. suggest TbGe12− TbGe16− clusters, remarkable stability tunable photothermal properties, can serve ideal building blocks for developing novel nanomaterials. These clusters demonstrate applications solar conversion, photoelectric imaging technologies distinct one- three-dimensional architectures, respectively.
Язык: Английский