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Polyyne electronic and vibrational properties under environmental interactions

机译：环境相互作用下的Polyyne电子和振动特性

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Recently the novel system of linear carbon chains inside double-walled carbon nanotubes has extended the length of sp~] hybridized carbon chains from 44 to thousands of atoms [Shi et al., Nat. Mater. 15,634 (2016)]. The optoelectronic properties of these ultralong chains are poorly described by current theoretical models, which are based on short chain experimental data and assume a constant environment. As such, a physical understanding of the system in terms of charge transfer and van der Waals interactions is widely missing. We provide a reference for the intrinsic Raman frequency of polyynes in vacuo and explicitly describe the interactions between polyynes and carbon nanotubes. We find that van der Waals interactions strongly shift this frequency, which has been neither expected nor described for other intramolecular C-C stretching vibrations. As a consequence of charge transfer from the tube to the chain, the Raman response of long chains is qualitatively different from the known phonon dispersion of polymers close to the Γ point. Based on these findings we show how to correctly interpret the Raman data, considering the nanotube's properties. This is essential for its use as an analytical tool to optimize the growth process for future applications.
机译：最近，双壁碳纳米管内部的新型线性碳链系统已将sp_]杂化碳链的长度从44个扩展到数千个原子[Shi et al。，Nat。母校15,634（2016）]。这些超长链的光电特性在当前的理论模型中描述得很差，这些理论模型是基于短链实验数据并假设一个恒定的环境。因此，在电荷转移和范德华相互作用方面对系统的物理理解已广泛缺失。我们为聚炔在真空中的固有拉曼频率提供参考，并明确描述聚炔与碳纳米管之间的相互作用。我们发现范德华相互作用强烈地移动了该频率，这对于其他分子内C-C拉伸振动既没有预期也没有描述。由于电荷从管转移到链上，长链的拉曼响应在质量上与已知的接近Γ点的聚合物的声子分散性不同。基于这些发现，我们展示了如何考虑纳米管的特性正确解释拉曼数据。这对于将其用作分析工具以优化未来应用的生长过程至关重要。

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  • 来源
    《Physical review》 |2016年第19期|195422.1-195422.6|共6页
  • 作者

    Marius Wanko; Seymur Cahangirov; Lei Shi; Philip Rohringer; Zachary J. Lapin; Lukas Novotny; Paola Ayala; Thomas Pichler; Angel Rubio;

  • 作者单位

    Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del Pais Vasco,CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastian, Spain;

    Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del Pais Vasco,CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastian, Spain,UNAM-National Nanotechnology Research Center, Bilkent University, 06800 Ankara, Turkey;

    University of Vienna, Faculty of Physics, 1090 Wien, Austria;

    University of Vienna, Faculty of Physics, 1090 Wien, Austria;

    Photonics Laboratory, ETH Zuerich, 8093 Zuerich, Switzerland;

    Photonics Laboratory, ETH Zuerich, 8093 Zuerich, Switzerland;

    University of Vienna, Faculty of Physics, 1090 Wien, Austria,Yachay Tech University, School of Physical Sciences and Nanotechnology, 100119-Urcuqui, Ecuador;

    University of Vienna, Faculty of Physics, 1090 Wien, Austria;

    Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del Pais Vasco,CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastian, Spain,Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany;

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