• 文献标题:   Bond length pattern associated with charge carriers in armchair graphene nanoribbons
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   TEIXEIRA JF, NETO PHD, DA CUNHA WF, RIBEIRO LA, SILVA GME
  • 作者关键词:   electronic transport in graphene, phononelectron interaction, fullerenes related material
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Univ Brasilia
  • 被引频次:   0
  • DOI:   10.1007/s00894-017-3465-y
  • 出版年:   2017

▎ 摘  要

The geometry configuration of charged armchair graphene nanoribbons (AGNRs) is theoretically investigated in the framework of a two-dimensional tight-binding model that includes lattice relaxation. Our findings show that the charge distribution and, consequently, the bond length pattern is dependent on the parity of the nanoribbon width. In this sense, the lattice distortions decrease smoothly for increasingly wider GNRs. As should be expected, AGNRs belonging to a particular family present similar patterns for the bond lengths. The interplay between the electron-phonon coupling and band gap is also investigated. The results show that the electron-phonon coupling strength is fundamental to promote the transition from metallic towards semiconducting-like behavior for the band gap. Most important, such strength is crucial on defining the degree of lattice distortions in AGNRs.