• 文献标题:   Influence of the curvature of deformed graphene nanoribbons on their electronic and adsorptive properties: theoretical investigation based on the analysis of the local stress field for an atomic grid
  • 文献类型:   Article
  • 作  者:   GLUKHOVA O, SLEPCHENKOV M
  • 作者关键词:  
  • 出版物名称:   NANOSCALE
  • ISSN:   2040-3364 EI 2040-3372
  • 通讯作者地址:   Saratov NG Chernyshevskii State Univ
  • 被引频次:   30
  • DOI:   10.1039/c2nr30477e
  • 出版年:   2012

▎ 摘  要

Electronic and adsorptive properties of deformed graphene are investigated in the current work. Armchair and zigzag nanoribbons are the subject of the study. The axial compression was a deforming load. A calculation method for the local stress field was developed. This method was based on the quantum model of the finite graphene nanoribbon and empirical calculation method of the single atom energy. The stress field of the deformed ribbon was calculated by means of the suggested methodology. The effects of the atomic grid curvature on the adsorptive capacity of graphene and the hydrogenation process was investigated by means of the developed method. The prediction of the appearance of defects on covalent C-C bond breakdown is also performed.