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Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters |
| BAI Yu-Lin1,2;CHENG Xiao-Hong1;CHENG Yan2;CHEN Xiang-Rong2,3;YANG Xiang-Dong1,2 |
| 1Department of Electronic Information Science and Technology, Yibin University, Yibin 644000
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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| Cite this article: |
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BAI Yu-Lin, CHENG Xiao-Hong, CHENG Yan et al 2004 Chin. Phys. Lett. 21 2410-2413 |
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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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Published: 01 December 2004
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| PACS: |
36.40.-c
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(Atomic and molecular clusters)
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36.20.Kd
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(Electronic structure and spectra)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.35.Cc
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(Intrinsic properties of excitons; optical absorption spectra)
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