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

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Nano Research 2016年第3期9卷 622-632页

作者： Yang Gao Bo Wang Yanyu Lei Boon K. Teo Zhigang Wang Institute of Atomic and Molecular Physics Jilin University Changchun 130012 China Jilin Provincial Key Laboratory of AppliedAtomic and Molecular Spectroscopy Jilin University Changchun 130012 China College of Chemistry and Molecular Engineering Peking University Beijing 100871 China College of Chemistry and Chemical Engineering Kiamen University Xiamen 361005 China Beijing Computational Science Research Center Beijing 100084 China

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 closed- shell 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.

关键词： actinide element DFT calculation gold nanoparticle superatomic orbital surface-enhanced Ramanscattering

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Actinide endohedral boron clusters： A closed-shell electronic structure of U@B40

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Nano Research 2018年第1期11卷 354-359页

作者： Tianrong Yu Yang Gao Dexuan Xu Zhigang wang Institute of Atomic and Molecular Physics 2ilin University Changchun 130012 China Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy Jilin University Changchun 130012 China

The distinctive electronic bonding properties of actinide-containing clusters have made them the subject of increased attention. Herein, we use density functional theory calculations to examine a unique actinide-encapsulated U@B40 cage structure, revealing that it exhibits a 32-electron （1S2P61Dl01FTM） closed-shell singlet configuration in which all s, p, d, and f shells of the U atom are filled. Furthermore, the binding energy of 8.22 eV calculated for this cluster implies considerable stability, and the simulated infrared and Raman spectra feature U-B40 stretching and pure B40 breathing vibration modes, respectively. These spectral characteristics may aid future experimental investigations. Thus, this work not only describes a new member of the superatomic family, but also provides a method of encapsulating radioactive actinides.

关键词： actinide-containing cluster 32-electronprinciple superatomic orbital vibrational spectra density functional theory(DFT) calculation

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