• 文献标题:   Edge-Reconstructed, Few-Layered Graphene Nanoribbons: Stability and Electronic Properties
  • 文献类型:   Article
  • 作  者:   GONCALVES JA, NASCIMENTO R, MATOS MJS, DE OLIVEIRA AB, CHACHAM H, BATISTA RJC
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Univ Fed Ouro Preto
  • 被引频次:   4
  • DOI:   10.1021/acs.jpcc.7b00532
  • 出版年:   2017

▎ 摘  要

We report a first-principles study of edge- reconstructed, few-layered graphene nanoribbons. We find that the nanoribbon stability increases linearly with increasing width and decreases linearly with increasing number of layers (from three to six layers). Specifically, we find that a three layer 1.3 nm wide ribbon is energetically more stable than the C-60 fullerene, and that a 1.8 nm wide ribbon is more stable than a (10,0) carbon nanotube. The morphologies of the reconstructed edges are characterized by the presence of five-, six-, and sevenfold rings, with sp(3) and sp(2) bonds at the reconstructed edges. The electronic structure of the few-layered nanoribbons with reconstructed edges can be metallic or semiconducting, with band gaps oscillating between 0 and 0.28 eV as a function of ribbon width.