Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters |
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Authors: | BAI Yu-Lin CHENG Xiao-Hong CHENG Yan CHEN Xiang-Rong YANG Xiang-Dong |
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Affiliation: | Department of Electronic Information Science and Technology, Yibin University, Yibin 644000
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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Abstract: | Absorption spectra for Cn clusters (n=2--8) are calculated using an adiabatic time-dependent density functional formalism within the local density approximation (TDLDA). We compare the calculated spectra with those computed using a simple local density approximation approach. It is readily observed that the TDLDA spectra display a significant blue shift with respect to the Kohn--Sham eigenvalue spectra. The calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. We also obtain a significant threshold absorption, which can distinguish different ground states of the carbon clusters. |
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Keywords: | 36.40.-c 36.20.Kd 71.15.Mb 71.35.Cc |
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