Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

doi:10.1088/1009-1963/16/3/024

中国物理B ›› 2007, Vol. 16 ›› Issue (3): 700-706.doi: 10.1088/1009-1963/16/3/024

Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

白玉林¹, 程晓洪¹, 杨向东², 陈向荣³

(1)Department of Physics and Electronic Information, Yibin University, Yibin 644000, China; (2)Department of Physics and Electronic Information, Yibin University, Yibin 644000, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

出版日期:2007-03-20 发布日期:2007-03-20
基金资助:
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).

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

Online:2007-03-20 Published:2007-03-20
Supported by:
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).

摘要/Abstract

摘要： Absorption spectra for S₂ 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.

关键词: absorption spectra, threshold absorption, polarizability, HOMO--LUMO gaps

Abstract: Absorption spectra for S_n 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.

Key words: absorption spectra, threshold absorption, polarizability, HOMO--LUMO gaps

中图分类号: (Ab initio calculations)

31.15.A-

33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 33.20.-t (Molecular spectra) 36.40.Mr (Spectroscopy and geometrical structure of clusters)

白玉林, 陈向荣, 程晓洪, 杨向东. Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters[J]. 中国物理B, 2007, 16(3): 700-706.

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[J]. Chinese Physics, 2007, 16(3): 700-706.

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Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

Ab initio calculations for the absorption spectra and polarizabilities of small sulfur clusters

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