• 文献标题:   Disintegration of graphene nanoribbons in large electrostatic fields
  • 文献类型:   Article
  • 作  者:   HUANG HM, LI ZB, KREUZER HJ, WANG WL
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:   Sun Yat Sen Univ
  • 被引频次:   3
  • DOI:   10.1039/c4cp01545b
  • 出版年:   2014

▎ 摘  要

The deformation and disintegration of a graphene nanoribbon under external electrostatic fields are investigated by first principle quantum mechanical calculations to establish its stability range. Zigzag edges terminated by various functional groups are considered. By analyzing the phonon spectrum, the critical fracture field for each edge structure is obtained. It is found that different terminal groups on the zigzag graphene nanoribbons lead to different fracture patterns at different fracture fields. The failure mechanism is demonstrated to involve both the carbon bond alternation feature across the ribbon and the terminal group electronegativity.