Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: Tb, Dy, Ho, Er, Tm, Yb and Lu)
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arXiv
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2026
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| author | Jin, Hao Yamamoto, Yuko S. |
| author_facet | Jin, Hao Yamamoto, Yuko S. |
| contents | In this study, surface-enhanced Raman scattering (SERS) and density functional theory (DFT) calculations were combined to investigate the SERS spectra of Ln-citrate complexes (Ln: Tb, Dy, Ho, Er, Tm, Yb, and Lu) under 488 and 532 nm excitation. Peak assignment was supported by simulated SERS spectra calculated with an optimized DFT method using large-core effective core potentials. The main bands near 935, 1060, 1315, and 1485 cm-1 were assigned to (C-COO-) + (CH2), (CH2) + (C-O -- Ln), sym(COO-) + (CH2), and asym(COO-) + (CH2), respectively. Relative peak intensities were evaluated by normalizing the bands near 935, 1060, and 1485 cm-1 to that near 1315 cm-1. The ratios I_935/I_1315 and I_1485/I_1315 generally increased from Dy-citrate to Lu-citrate, whereas the I_1060/I_1315 ratio decreased. These trends were observed under both excitation wavelengths. The decrease in relative SERS peak intensity of the 1060 cm-1 band is attributed to stronger Ln-O interaction and reduced polarizability change, whereas the increases of the 935 and 1485 cm-1 bands are likely related to changes in local electronic distribution and effective symmetry sensitivity. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_11850 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: Tb, Dy, Ho, Er, Tm, Yb and Lu) Jin, Hao Yamamoto, Yuko S. Materials Science Optics In this study, surface-enhanced Raman scattering (SERS) and density functional theory (DFT) calculations were combined to investigate the SERS spectra of Ln-citrate complexes (Ln: Tb, Dy, Ho, Er, Tm, Yb, and Lu) under 488 and 532 nm excitation. Peak assignment was supported by simulated SERS spectra calculated with an optimized DFT method using large-core effective core potentials. The main bands near 935, 1060, 1315, and 1485 cm-1 were assigned to (C-COO-) + (CH2), (CH2) + (C-O -- Ln), sym(COO-) + (CH2), and asym(COO-) + (CH2), respectively. Relative peak intensities were evaluated by normalizing the bands near 935, 1060, and 1485 cm-1 to that near 1315 cm-1. The ratios I_935/I_1315 and I_1485/I_1315 generally increased from Dy-citrate to Lu-citrate, whereas the I_1060/I_1315 ratio decreased. These trends were observed under both excitation wavelengths. The decrease in relative SERS peak intensity of the 1060 cm-1 band is attributed to stronger Ln-O interaction and reduced polarizability change, whereas the increases of the 935 and 1485 cm-1 bands are likely related to changes in local electronic distribution and effective symmetry sensitivity. |
| title | Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: Tb, Dy, Ho, Er, Tm, Yb and Lu) |
| topic | Materials Science Optics |
| url | https://arxiv.org/abs/2604.11850 |