Research Article

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2016, 9(3): 622–632

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https://doi.org/10.1007/s12274-015-0942-4

Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties, and applications in surface-enhanced Raman scattering

Yang Gao1,2, Bo Wang1,2, Yanyu Lei1,2, Boon K. Teo3,4 (*), and Zhigang Wang1,2,5 (*)

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1 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
2 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China
3 College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
4 College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
5 Beijing Computational Science Research Center, Beijing 100084, China

Keywords: actinide element, DFT calculation, gold nanoparticle, superatomic orbital, surface-enhanced Raman scattering
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  • Abstract
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Actinide elements encaged in a superatomic cluster can exhibit unique properties due to their hyperactive valence electrons. Herein, the electronic and spectroscopic properties of Th@Au14 are predicted and compared with that of the isoelectronic entities [Ac@Au14]− and [Pa@Au14]+ using density functional theory. The calculation results indicate that these clusters all adopt a closedshell superatomic 18-electron configuration of the 1S21P61D10 Jellium state. The absorption spectrum of Th@Au14 can be interpreted by the Jelliumatic orbital model. In addition, calculated spectra of pyridine-Th@Au14 complexes in the blue laser band exhibit strong peaks attributable to charge transfer (CT) from the metal to the pyridine molecule. These charge-transfer bands lead to a resonant surface-enhanced Raman scattering (SERS) enhancement of ~104. This work suggests a basis for designing and synthesizing SERS substrate materials based on actinide-embedded gold superatom models.
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Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties, and applications in surface-enhanced Raman scattering. Nano Res. 2016, 9(3): 622–632 https://doi.org/10.1007/s12274-015-0942-4

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