Raman analysis of conjugated bithiophene (2T) encapsulated in semiconducting and metallic single‐walled carbon nanotubes,Journal of Raman Spectroscopy

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Raman analysis of conjugated bithiophene (2T) encapsulated in semiconducting and metallic single‐walled carbon nanotubes
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2020-06-26 , DOI: 10.1002/jrs.5903
Chenouf J. ₁ , Boutahir M. ₁ , Fakrach B. _{1,

2} , Rahmani AH. ₁ , Chadli H. ₁ , Rahmani A. ₁

Affiliation

In this theoretical work, the encapsulation effect of bithiophene (2T) inside single‐walled carbon nanotubes (SWCNTs) is reported. The optimum configurations of 2T inside SWCNTs (2T@SWCNTs) are derived from minimum energy calculations using a Lennard‐Jones expression to describe the van der Waals intermolecular interactions. The great number of atoms present the main handicap for the theoretical study of our systems. A hybrid approach is set out to build a dynamic model of 2T@SWCNTs systems. This approach combines density of functional theory and molecular dynamics. We have finally developed the process necessary to build the dynamic matrix of our systems. After calculation of the dynamical model, for the obtained configuration of 2T@SWCNTs, the nonresonant Raman spectra have been calculated using the spectral moment's method. The charges transfer in the hybrid systems has been investigated by analyzing the Raman active modes of 2T molecule and the G‐band modes of free SWCNTs and 2T@SWCNTs hybrid systems.

中文翻译：

半导体和金属单壁碳纳米管中封装的共轭联噻吩（2T）的拉曼分析

在这项理论工作中，报道了联苯噻吩（2T）在单壁碳纳米管（SWCNT）中的封装效果。SWCNT（2T @ SWCNT）内部2T的最佳构型是通过使用Lennard-Jones表达式描述范德华分子间相互作用的最小能量计算得出的。大量原子是我们系统理论研究的主要障碍。提出了一种混合方法来建立2T @ SWCNTs系统的动态模型。这种方法结合了功能理论和分子动力学的密度。我们终于开发出了构建系统动态矩阵所必需的过程。在计算动力学模型之后，对于获得的2T @ SWCNTs的配置，已经使用谱矩法计算了非共振拉曼谱。

更新日期：2020-06-26

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