• 文献标题:   On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study
  • 文献类型:   Article
  • 作  者:   ROCHA RA, DOS SANTOS RB, RIBEIRO LA, AGUIAR AL
  • 作者关键词:   carbyne, pentagraphene, nanotube, encapsulation
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1007/s00894-021-04918-7
  • 出版年:   2021

▎ 摘  要

We carried out density functional theory calculations to investigate the electronic and structural properties of linear carbon chains (carbynes) encapsulated in armchair and zigzag penta-graphene (PGNT) nanotubes. Results showed that PGNT-swrapped carbyne can present negative formation energies that tend to stabilize that encapsulated carbon chains. These chains were stabilized in their cumulene and polyyne forms, with slight dependence on tube diameter. As a general trend, the PGNT band structures are kept almost unchanged upon carbyne encapsulation. This finding indicates weak orbital interactions between the PGNT and the carbyne. No net charge was found in chains encapsulated on zigzag PGNTs.