A dynamical surface morphology implies changing electronic structure properties of the surface. We found large fluctuations of the electrostatic potential during dynamics, which will be crucial for the surface reactivity.

We studied the evolution of the SOAP descriptors of the tetrahedra on the surface, for an atomistic analysis of their dynamics. We time-averaged the SOAP vector to rule out the effects of fast-moving Li atoms

The surface reconstruction increases the atom density and reduces the Li diffusion

The main takehome is: static calculation are not enough!!
After MD relaxation, the effect of temperature reduces the differences in surface energy and coordination number of the different surface cuts, in agreement with a general amorphisation of the surfaces.