Vibrational spectroscopy of linear carbon chains

Chien Pin Chou, Wun Fan Li, Henryk A. Witek, Marcin Andrzejak

研究成果: Chapter

1 引用 (Scopus)

抜粋

A detailed theoretical study of geometric, electronic, vibrational, and spec-troscopic properties of linear carbon chains is presented. The study is supplemented with an extensive survey of available experimental and theo-retical results. Our calculations constitute a bridge between the quantum-chemical and solid-state simulations, using the SCC-DFTB (self-consistent-charge density-functional tight-binding) methodology. The computed equi-librium geometry, electronic band structure, and phonon dispersion curves of infinite carbon chains are compared with analogous results obtained for finite oligomers. A surprisingly fast convergence of all the studied properties of the finite systems to the infinite limit and a rather short-ranged influence of the terminal sections of the chain are observed. The molecular calculations display analogues of well known solid state physics phenomena, such as Peierls distortion or Kohn anomaly. The presented IR and Raman spectra of finite chains show that the infinite limit is approached rapidly both in the frequency and intensity domain. For a constant mass sample, the intensity of the IR signal is inversely proportional to the number of carbons atoms in the chain, while the intensity of the main Raman band becomes independent on the chain length. The satellite bands and terminal group vibrations disappear from the Raman spectra already for relatively short chains.

元の言語English
ホスト出版物のタイトルSpectroscopy, Dynamics and Molecular Thoery of Carbon Plasmas and Vapors
ホスト出版物のサブタイトルAdvances in the Understanding of the Most Complex High-Temperature Elemental System
出版者World Scientific Publishing Co.
ページ375-415
ページ数41
ISBN(電子版)9789812837653
ISBN(印刷物)9812837647, 9789812837646
DOI
出版物ステータスPublished - 2011 1 1
外部発表Yes

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Chemistry(all)
  • Engineering(all)

フィンガープリント Vibrational spectroscopy of linear carbon chains' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用

    Chou, C. P., Li, W. F., Witek, H. A., & Andrzejak, M. (2011). Vibrational spectroscopy of linear carbon chains. : Spectroscopy, Dynamics and Molecular Thoery of Carbon Plasmas and Vapors: Advances in the Understanding of the Most Complex High-Temperature Elemental System (pp. 375-415). World Scientific Publishing Co.. https://doi.org/10.1142/9789812837653_0012