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 Schr\"odinger equation was solved for the nuclear motion. Our calculations show a large tunnelling splitting 3Γ 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 sp2σ electron states. The tunnelling splitting should be observable in electron paramagnetic resonance and two-photon resonance scattering experiments.
@article{arxiv.1207.3075,
title = {Nuclear Tunnelling and Dynamical Jahn-Teller Effect in Graphene with Vacancy},
author = {Z. S. Popović and B. R. K. Nanda and S. Satpathy},
journal= {arXiv preprint arXiv:1207.3075},
year = {2015}
}