Serafini P, Milani A, Tommasini M, Castiglioni C, Proserpio D M, Bottani C E, Casari C S
Department of Energy, Politecnico di Milano, Via Ponzio 23/3, 20133 Milan, Italy.
Department of Chemistry, Materials and Chem. Eng. 'G.Natta', Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milan, Italy.
Phys Chem Chem Phys. 2022 May 4;24(17):10524-10536. doi: 10.1039/d2cp00980c.
Two-dimensional (2D) hybrid sp-sp carbon systems are an appealing subject for science and technology. For these materials, topology and structure significantly affect electronic and vibrational properties. We investigate here by periodic density-functional theory (DFT) calculations the Raman and IR spectra of 2D carbon crystals belonging to the family of graphdiynes (GDYs) and having different structures and topologies. By joining DFT calculations with symmetry analysis, we assign the IR and Raman modes in the spectra of all the investigated systems. On this basis, we discuss how the modulation of the Raman and IR active bands depends on the different interactions between sp and sp domains. The symmetry-based classification allows identifying the marker bands sensitive to the different peculiar topologies. These results show the effectiveness of vibrational spectroscopy for the characterization of new nanostructures, deepening the knowledge of the subtle interactions that take place in these 2D materials.
二维（2D）杂化sp-sp碳体系是科学技术领域一个引人关注的课题。对于这些材料，拓扑结构和晶体结构会显著影响其电子和振动性质。我们在此通过周期性密度泛函理论（DFT）计算，研究了属于石墨炔（GDYs）家族且具有不同结构和拓扑的二维碳晶体的拉曼光谱和红外光谱。通过将DFT计算与对称性分析相结合，我们对所有研究体系光谱中的红外和拉曼模式进行了归属。在此基础上，我们讨论了拉曼和红外活性带的调制如何取决于sp和sp域之间的不同相互作用。基于对称性的分类能够识别对不同特殊拓扑敏感的标记带。这些结果表明了振动光谱在表征新型纳米结构方面的有效性，加深了我们对这些二维材料中发生的微妙相互作用的认识。
