• 文献标题:   The Nanoparticle Size Effect in Graphene Cutting: A "Pac-Man" Mechanism
  • 文献类型:   Article
  • 作  者:   QIU ZY, SONG L, ZHAO J, LI ZY, YANG JL
  • 作者关键词:   density functional calculation, graphene, multiscale simulation, nanoparticle, nickel
  • 出版物名称:   ANGEWANDTE CHEMIEINTERNATIONAL EDITION
  • ISSN:   1433-7851 EI 1521-3773
  • 通讯作者地址:   Univ Sci Technol China
  • 被引频次:   10
  • DOI:   10.1002/anie.201602541
  • 出版年:   2016

▎ 摘  要

Metal-nanoparticle-catalyzed cutting is a promising way to produce graphene nanostructures with smooth and well-aligned edges. Using a multiscale simulation approach, we unambiguously identified a "Pac-Man" cutting mechanism, characterized by the metal nanoparticle "biting off" edge carbon atoms through a synergetic effect of multiple metal atoms. By comparing the reaction rates at different types of edge sites, we found that etching of an entire edge carbon row could be triggered by a single zigzag-site etching event, which explains the puzzling linear dependence of the overall carbon-atom etching rate on the nanoparticle surface area observed experimentally. With incorporation of the nanoparticle size effect, the mechanisms revealed herein open a new avenue to improve controllability in graphene cutting.