• 文献标题:   Quasiparticle band gaps of graphene nanowiggles and their magnetism on Au(111)
  • 文献类型:   Article
  • 作  者:   LIANG LB, GIRAO EC, MEUNIER V
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Rensselaer Polytech Inst
  • 被引频次:   9
  • DOI:   10.1103/PhysRevB.88.035420
  • 出版年:   2013

▎ 摘  要

Periodic repetitions of nonaligned and finite-sized graphene nanoribbon domains, known as graphene nanowiggles, can be synthesized using a surface-assisted bottom-up approach. They have been predicted to possess unusual properties such as tunable band gaps and versatile magnetic behaviors. Here, a first-principles many-body Green's function approach within the GW approximation is used to accurately compute their band gaps, which are in the range 0.00-3.65 eV depending on geometry and magnetism. We also perform spin-polarized density functional theory calculations to demonstrate that the previously predicted complex spin states for free-standing nanowiggles are not significantly altered by the presence of the gold substrate on which they are synthesized.