Abstract This work focuses on the confinement of bi-thiophene (2T) and quater-thiophene (4T) between two monolayer graphene where the confined oligomer molecules and the bilayer graphene are bonded through van der Waals interactions. The nonresonant Raman spectra of these hybrid nanomaterials were calculated using the spectral moment's method in the framework of the bond-polarizability model. The optimum configurations of oligothiophene with graphene layers are derived from minimum energy calculations using a convenient Lennard-Jones expression of the van der Waals intermolecular potential. We find that the 2T-graphene and 4T-graphene separations are close to 0.349 nm. The changes of the Raman spectra as a function of the concentration of the confined oligomers are identified and the relative intensity ratio between a Raman mode of 2T and 4T molecules and the G-band of graphene has been analyzed. This work gives benchmark theoretical data to understand the experimental Raman spectra of graphene/conjugated oligomers hybrids.

中文翻译：

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限制在石墨烯双层中的联噻吩和四噻吩链的非共振拉曼光谱分析：理论研究

摘要 这项工作的重点是双噻吩 (2T) 和四噻吩 (4T) 在两个单层石墨烯之间的限制，其中限制的低聚物分子和双层石墨烯通过范德华相互作用键合。这些混合纳米材料的非共振拉曼光谱是在键极化模型的框架内使用谱矩方法计算的。具有石墨烯层的低聚噻吩的最佳配置来自使用范德华分子间势的方便的 Lennard-Jones 表达式的最小能量计算。我们发现 2T-石墨烯和 4T-石墨烯的分离度接近 0.349 nm。确定了作为受限低聚物浓度函数的拉曼光谱的变化，并分析了 2T 和 4T 分子的拉曼模式与石墨烯的 G 带之间的相对强度比。这项工作为理解石墨烯/共轭低聚物杂化物的实验拉曼光谱提供了基准理论数据。