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Chin. Phys. B, 2014, Vol. 23(11): 117103    DOI: 10.1088/1674-1056/23/11/117103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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.
Keywords:  stability      optical absorption      Raman spectroscopy      nanoclusters  
Received:  16 April 2014      Revised:  26 May 2014      Accepted manuscript online: 
PACS:  71.45.Gm (Exchange, correlation, dielectric and magnetic response functions, plasmons)  
  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))  
Fund: 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).
Corresponding Authors:  Chen Fu-Yi     E-mail:  fuyichen@nwpu.edu.cn

Cite this article: 

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 2014 Chin. Phys. B 23 117103

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