• 文献标题:   Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy
  • 文献类型:   Article
  • 作  者:   POPOVIC ZS, NANDA BRK, SATPATHY S
  • 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:   Univ Belgrade
  • 被引频次:   11
  • DOI:   10.1103/PhysRevB.86.085458
  • 出版年:   2012

▎ 摘  要

We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods, and subsequently the Schrodinger equation was solved for the nuclear motion. Our calculations show a large tunneling splitting 3 Gamma estimated to be about 65 cm(-1). The effect results in a large delocalization of the carbon nuclear wave functions around the vacancy, leading to a significant broadening of the Jahn-Teller active sp(2)sigma electron states. The tunneling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.