Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters
Bai Yu-Lin(白玉林)a), Chen Xiang-Rong(陈向荣)b)† , Cheng Xiao-Hong(程晓洪)a), and Yang Xiang-Dong(杨向东)a)b)
a Department of Physics and Electronic Information, Yibin University, Yibin 644000, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract Absorption spectra for Sn clusters ($n=2\ldots8$) are calculated using an adiabatic time-dependent density functional formalism within the local density approximation (LDA). We compare the calculated spectra with those computed using a simple LDA approach. The time-dependent LDA (TDLDA) spectra display a significant blue shift with respect to the LDA spectra. The calculated spectra present a variety of features that can be used for comparison with future experimental investigations. We also obtain a significant threshold absorption, which can distinguish between different ground states of the sulfur clusters. In addition, the polarizabilities of the clusters are calculated by using the higher-order finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters considered are higher than the value estimated from the `hard sphere' model using the bulk static dielectric constant. The computed polarizabilities per atom tend to decrease with increasing cluster size. The polarizabilities are closely related to the HOMO--LUMO gaps and the geometrical configurations.
(Spectroscopy and geometrical structure of clusters)
Fund: Project supported by the National Natural Science
Foundation of China (Grant
No~10274055), the Natural Science Foundation of Sichuan Education
Bureau, China
(Grant No~2004A181) and the Research Fund for the Doctoral Program of Yibin
University, China (Grant No 2005B01).
Cite this article:
Bai Yu-Lin(白玉林), Chen Xiang-Rong(陈向荣), Cheng Xiao-Hong(程晓洪), and Yang Xiang-Dong(杨向东) Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters 2007 Chinese Physics 16 700
Dynamic polarizabilities of the clock states of Al+ Yuan-Fei Wei(魏远飞), Zhi-Ming Tang(唐志明), Cheng-Bin Li(李承斌), Yang Yang(杨洋), Ya-Ming Zou(邹亚明), Kai-Feng Cui(崔凯枫), and Xue-Ren Huang(黄学人). Chin. Phys. B, 2022, 31(8): 083102.
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