Nuclear tunneling and dynamical Jahn-Teller effect in graphene with vacancy
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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.
Source:Physical Review B: Condensed Matter and Materials Physics, 2012, 86, 8
- US Department of Energy [DE-FG02-00ER45818]