Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model

doi:10.1088/1674-1056/25/8/083102

中国物理B ›› 2016, Vol. 25 ›› Issue (8): 83102-083102.doi: 10.1088/1674-1056/25/8/083102

Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model

Yang Gao(高阳), Zhigang Wang(王志刚)

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

收稿日期:2016-01-20 修回日期:2016-04-09 出版日期:2016-08-05 发布日期:2016-08-05
通讯作者: Zhigang Wang E-mail:wangzg@jlu.edu.cn,wangzg1978@hotmail.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11374004), the Science and Technology Development Program of Jilin Province, China (Grant No. 20150519021JH), the Fok Ying Tung Education Foundation, China (Grant No. 142001), and the Support from the High Performance Computing Center (HPCC) of Jilin University, China.

Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model

Yang Gao(高阳)^1,2, Zhigang Wang(王志刚)^1,2

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

Received:2016-01-20 Revised:2016-04-09 Online:2016-08-05 Published:2016-08-05
Contact: Zhigang Wang E-mail:wangzg@jlu.edu.cn,wangzg1978@hotmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11374004), the Science and Technology Development Program of Jilin Province, China (Grant No. 20150519021JH), the Fok Ying Tung Education Foundation, China (Grant No. 142001), and the Support from the High Performance Computing Center (HPCC) of Jilin University, China.

摘要/Abstract

摘要： 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 ~10⁴ at 488 nm and ~10⁵ 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.

关键词: 5f-electrons, ds-electrons, superatom, first-principles

Abstract: 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 ~10⁴ at 488 nm and ~10⁵ 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.

Key words: 5f-electrons, ds-electrons, superatom, first-principles

中图分类号: (Effects of atomic and molecular interactions on electronic structure)

31.70.-f

32.30.-r (Atomic spectra?) 36.40.-c (Atomic and molecular clusters) 71.15.Rf (Relativistic effects)

高阳, 王志刚. Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model[J]. 中国物理B, 2016, 25(8): 83102-083102.

Yang Gao(高阳), Zhigang Wang(王志刚). Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model[J]. Chin. Phys. B, 2016, 25(8): 83102-083102.

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Effects of 5f-elements on electronic structures and spectroscopic properties of gold superatom model

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