e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Conference -ISSS-4-
Photoabsorption Spectra of Graphitic Nanostructures by Time-Dependent Density-Functional Theory
Tomoyuki NoguchiTakayoshi ShimamotoKazuyuki Watanabe
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2005 Volume 3 Pages 439-443

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Abstract

Photoabsorption spectra of graphitic ribbons (GR) and triangular graphitic flakes (TGF) are investigated by time-dependent density-functional theory calculations within a real-time scheme. Major peaks in the low-energy region of the spectra are attributed to the π-π* electronic transitions. The peak of the strength function appears at 3.0 eV owing to π-π* transitions via edge states for a TGF with hydrogen (H) termination and at 6.0 eV owing to π-π* transitions at the Γ point for GR with H termination. Small structures in the strength function emerge at 0 ∼ 2 eV for both graphitic structures after extraction of H atoms. The new structures are found to originate from the electronic transitions between dangling-bond states. Thus, the present study shows that the electronic states unique to nanoscale graphitic structures can be captured in the optical absorption spectra. [DOI: 10.1380/ejssnt.2005.439]

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この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
https://creativecommons.org/licenses/by/4.0/deed.ja
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