Nuclear Tunnelling and Dynamical Jahn-Teller Effect in Graphene with Vacancy

Abstract

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 Schrödinger equation was solved for the nuclear motion. Our calculations show a large tunnelling splitting $3\Gamma$ of about 86 cm${}^{-1}$. %, which is large as compared to the typical strain splitting. 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 $s{p}^2\sigma$ electron states. The tunnelling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.

5 pages, 4 figures

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Cited by in corpus (3)

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• Intertwined Lattice Deformation and Magnetism in Monovacancy Graphene
• Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene