中文摘要：

在 superatomic 簇的 Actinide 元素 encaged 能由于他们的活动过度的原子价电子展出唯一的性质。此处， Th@Au ₁₄ 的电子、分光镜的性质被预言并且与等电子的实体的相比[Ac@Au ₁₄] 并且[Pa@Au ₁₄]⁺ 使用密度功能的理论。计算结果显示这些簇都采用 1S ²1P⁶1D¹⁰ Jellium 状态的一种 closedshell superatomic 18 电子配置。Th@Au ₁₄ 的吸收光谱能被 Jelliumatic 轨道的模型解释。另外，在蓝激光乐队的 pyridine-Th@Au ₁₄ 建筑群的计算系列展出可归因的强壮的山峰从金属控告转移(CT ) 到 pyridine 分子。这些费用转移乐队导致散布的反响的提高表面的拉曼(重量的单位) 10 ⁴ 的改进。这个工作为基于嵌入 actinide 的金 superatom 模型设计和综合重量的单位底层材料建议一个基础。

英文摘要：

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.