• 文献标题:   Interlayer energy-optimum stacking registry for two curved graphene sheets of nanometer dimensions
  • 文献类型:   Article
  • 作  者:   GUO YF, GUO WL
  • 作者关键词:   curved graphene, interlayer stacking registry, energyoptimum, molecular force field, static calculation
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022
  • 通讯作者地址:   Nanjing Univ Aeronaut Astronaut
  • 被引频次:   1
  • DOI:   10.1080/08927020802294331
  • 出版年:   2008

▎ 摘  要

The interlayer energy between two circular graphene sheets of nanometer scale, which is curved into cylindrical shape with different curvature radius, is investigated by a molecular force field based on a registry-dependent interlayer interaction potential. It is found that there is a special interlayer stacking angle near which the interlayer energy is significantly lower. This interlayer energy-minimum stacking registry angle shifts away from the original Bernal (AB) stacking orientation when the curvature radius of curved graphene sheets is less than 20 nm, and increases with decreasing curvature radius beyond this point. The stability of interlayer energy-minimum stacking of the curved graphene sheets decreases with decreasing curvature radius.