Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study

doi:10.1088/1674-1056/23/11/117103

›› 2014, Vol. 23 ›› Issue (11): 117103-117103.doi: 10.1088/1674-1056/23/11/117103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study

李维银, 陈福义

State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China

收稿日期:2014-04-16 修回日期:2014-05-26 出版日期:2014-11-15 发布日期:2014-11-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51271148 and 50971100), the Research Fund of State Key Laboratory of Solidification Processing in China (Grant No. 30-TP-2009), the Aeronautic Science Foundation Program of China (Grant No. 2012ZF53073), and the Doctoral Fund of the Ministry of Education of China (Grant No. 20136102110013).

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study

Li Wei-Yin (李维银), Chen Fu-Yi (陈福义)

State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China

Received:2014-04-16 Revised:2014-05-26 Online:2014-11-15 Published:2014-11-15
Contact: Chen Fu-Yi E-mail:fuyichen@nwpu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 51271148 and 50971100), the Research Fund of State Key Laboratory of Solidification Processing in China (Grant No. 30-TP-2009), the Aeronautic Science Foundation Program of China (Grant No. 2012ZF53073), and the Doctoral Fund of the Ministry of Education of China (Grant No. 20136102110013).

摘要/Abstract

摘要： We investigate the effects of shape and single-atom doping on the structural, optical absorption, Raman, and vibrational properties of Ag₁₃, Ag₁₂Cu₁, Cu₁₃, and Cu₁₂Ag₁ clusters by using the (time-dependent) density functional theory. The results show that the most stable structures are cuboctahedron (COh) for Ag₁₃ and icosahedron (Ih) for Cu₁₃, Ag₁₂Cu_1core, and Cu₁₂Ag_1sur. In the visible-near infrared optical absorption, the transitions consist of the interband and the intraband transitions. Moreover, red shifts are observed as follows: 1) clusters change from Ag₁₂Cu_1core to Ag₁₃ to Ag₁₂Cu_1sur with the same motifs, 2) the shapes of pure Ag₁₃ and Ag₁₂Cu_1core clusters change from COh to Ih to decahedron (Dh), 3) the shape of Ag₁₂Cu_1sur clusters changes from Ih to COh to Dh, and 4) the shapes of pure Cu₁₃ and Cu₁₂Ag₁ clusters change from Ih to Dh to COh. All of the Raman and vibrational spectra exhibit many significant vibrational modes related to the shapes and the compositions of the clusters. The ranges of vibrational spectra of Ag₁₃, Ag₁₂Cu₁ or Cu₁₃, and Cu₁₂Ag₁ clusters become narrower and the vibrational intensities increase as the shape of the clusters changes from Ih to Dh to COh.

关键词: stability, optical absorption, Raman spectroscopy, nanoclusters

Abstract: We investigate the effects of shape and single-atom doping on the structural, optical absorption, Raman, and vibrational properties of Ag₁₃, Ag₁₂Cu₁, Cu₁₃, and Cu₁₂Ag₁ clusters by using the (time-dependent) density functional theory. The results show that the most stable structures are cuboctahedron (COh) for Ag₁₃ and icosahedron (Ih) for Cu₁₃, Ag₁₂Cu_1core, and Cu₁₂Ag_1sur. In the visible-near infrared optical absorption, the transitions consist of the interband and the intraband transitions. Moreover, red shifts are observed as follows: 1) clusters change from Ag₁₂Cu_1core to Ag₁₃ to Ag₁₂Cu_1sur with the same motifs, 2) the shapes of pure Ag₁₃ and Ag₁₂Cu_1core clusters change from COh to Ih to decahedron (Dh), 3) the shape of Ag₁₂Cu_1sur clusters changes from Ih to COh to Dh, and 4) the shapes of pure Cu₁₃ and Cu₁₂Ag₁ clusters change from Ih to Dh to COh. All of the Raman and vibrational spectra exhibit many significant vibrational modes related to the shapes and the compositions of the clusters. The ranges of vibrational spectra of Ag₁₃, Ag₁₂Cu₁ or Cu₁₃, and Cu₁₂Ag₁ clusters become narrower and the vibrational intensities increase as the shape of the clusters changes from Ih to Dh to COh.

Key words: stability, optical absorption, Raman spectroscopy, nanoclusters

中图分类号: (Exchange, correlation, dielectric and magnetic response functions, plasmons)

71.45.Gm

42.25.Bs (Wave propagation, transmission and absorption) 72.15.Nj (Collective modes (e.g., in one-dimensional conductors)) 73.20.Mf (Collective excitations (including excitons, polarons, plasmons and other charge-density excitations))

李维银, 陈福义. Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study[J]. , 2014, 23(11): 117103-117103.

Li Wei-Yin (李维银), Chen Fu-Yi (陈福义). Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study[J]. Chin. Phys. B, 2014, 23(11): 117103-117103.

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Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study

Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters：A density functional theory study

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