Quantum states and diffusion of lithium atom motion on a graphene

The wave functions and eigenenergies for lithium (Li) atom motion on a graphene were obtained by solving a Schrödinger equation for Li atom motion using the potential energy surface constructed in the framework of density functional theory calculations. The wave functions for Li atom motion showed that the diffusion barriers are lower than those predicted by the potential energy surface due to the quantum effects. The diffusion coefficients based on the transition state theory showed that the diffusion from one hollow site to another along the carbon-carbon bond axis is favored at high temperature, compared to that via the midpoint of carbon-carbon bond.