• 文献标题:   Intrinsic bending stiffness of narrow graphene nanoribbons from quantum mechanics lattice dynamics calculations
  • 文献类型:   Article
  • 作  者:   LIN Z, KUANG Y, HU N
  • 作者关键词:   intrinsic bending stiffnes, graphene nanoribbon, quantum mechanics lattice dynamics calculation
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022 EI 1029-0435
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1080/08927022.2020.1869734 EA JAN 2021
  • 出版年:   2021

▎ 摘  要

The bending stiffness is a key quantity to determine mechanical bending behaviours, thermodynamical stability and even electronic transports of Graphene nanoribbons (GNRs). Using quantum mechanics lattice dynamics calculations, we characterise chirality and width dependent bending stiffness of GNRs. The results show that, in the width range (<1.6 nm) considered, out-of-plane bending stiffness of zigzag graphene nanoribbon is 17.5% larger than that of armchair graphene nanoribbon with the same width whereas their in-plane bending stiffness is very close and tend to coincide with an increase of width. These trends are attributed to differences in microscopic deformation mechanisms. We also find that, for the narrowest graphene nanoribbon, that is, polyethylene and polyacetylene, the latter has much higher out-of-plane and in-plane bending stiffness than the former.