• 文献标题:   Optical Absorption of C32H24 and C32H36 Hybrid Molecular Clusters Based on Diamondene-Graphene Fragments
  • 文献类型:   Article
  • 作  者:   CHEKULAEV MS, YASTREBOV SG
  • 作者关键词:   graphene, diamondene, polycyclic aromatic hydrocarbon
  • 出版物名称:   TECHNICAL PHYSICS LETTERS
  • ISSN:   1063-7850 EI 1090-6533
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1134/S1063785021020218
  • 出版年:   2021

▎ 摘  要

The density functional theory has been used to optimize the geometry and study the optical absorbance (molar extinction) spectra of molecular clusters based on C32H24 and C32H36 diamondene-graphene hybrid fragments with dangling bonds compensated by the attachment of hydrogen. Calculated spectra were compared to the results of astrophysical observations. It is established that hybrid molecular clusters can contribute to formation of the well-known light extinction spectrum of the interstellar medium.