Acta Optica Sinica, Volume. 35, Issue 8, 816001(2015)
Stable Structure and Spectral Properties of Yn(n=2~10) Clusters
The possible geometric structures of Yn(n=2~10) clusters are executed with structural optimization and frequency analysis by using the density-functional theory (DFT) B3LYP at the LANL2DZ level. According to the lowest energy principle, the most stable structures without imaginary frequency for Yn(n=2~10) clusters are confirmed. The vibration frequency ωe=188.9 cm-1 of Y2, which is closer to 184.4 cm-1 of experimental data than the earlier calculated results. Based on this, the stability, polarizabilities of Yn(n=2~10) clusters are investigated, and the spectral properties of clusters are introduced. The results indicate that the structure of Y7 is a turning point among the structures of Yn(n=2~10) clusters. The electronic stability becomes weak with increasing the number of atoms. The vibrational spectra show that the Cs and C2v group have lots of vibration modes, the Y7 and Y9 exhibit better infrared and Raman activity in the respective band and an obvious resonance phenomenon is found.
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Chen Feilong, Zhai Zhongyuan, Chen Guifang, Sheng Yong. Stable Structure and Spectral Properties of Yn(n=2~10) Clusters[J]. Acta Optica Sinica, 2015, 35(8): 816001
Category: Materials
Received: Mar. 2, 2015
Accepted: --
Published Online: Aug. 10, 2015
The Author Email: Feilong Chen (cflsun2012@outlook.com)