• 文献标题:   Vibrational properties of graphdiynes as 2D carbon materials beyond graphene
  • 文献类型:   Article
  • 作  者:   SERAFINI P, MILANI A, TOMMASINI M, CASTIGLIONI C, PROSERPIO DM, BOTTANI CE, CASARI CS
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1039/d2cp00980c EA APR 2022
  • 出版年:   2022

▎ 摘  要

Two-dimensional (2D) hybrid sp-sp(2) 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(2) 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.