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Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model 被引量:3
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作者 高阳 王志刚 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第8期1-9,共9页
5f-elements encaged in a gold superatomic cluster are capable of giving rise to unique optical properties due to their hyperactive valence electrons and great radial components of 5f/6d orbitals. Herein, we review our... 5f-elements encaged in a gold superatomic cluster are capable of giving rise to unique optical properties due to their hyperactive valence electrons and great radial components of 5f/6d orbitals. Herein, we review our first-principles studies on electronic structures and spectroscopic properties of a series of actinide-embedded gold superatomic clusters with different dimensions. The three-dimensional(3D) and two-dimensional(2D) superatom clusters possess the 18-electron configuration of 1S21P61D10 and 10-electron configuration of 1S21P41D4, respectively. Importantly, their electronic absorption spectra can also be effectively explained by the superatom orbitals. Specifically, the charge transfer(CT) transitions involved in surface-enhance Raman spectroscopy(SERS) spectra for 3D and 2D structures are both from the filled 1D orbitals, providing the enhancement factors of the order of ~ 10^4 at 488 nm and ~ 10^5 at 456 nm, respectively. This work implies that the superatomic orbital transitions involved in 5f-elements can not only lead to a remarkable spectroscopic performance, but also a new direction for optical design in the future. 展开更多
关键词 5f-electrons ds-electrons superatom FIRST-PRINCIPLES
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