Fig. 2: Surface boron dynamics.
From: Spontaneous dynamical disordering of borophenes in MgB2 and related metal borides
a CI-NEB-computed minimum energy paths for LM1 → LM2 → LM3 conversion (black curve), along with the metadynamics-computed free energy barrier for LM1 → LM2 at 300 K (dashed red line, with error bars shown that were determined based on three replicated simulations). Atom color codes: green: B, orange: Mg. b Root mean squared displacement (RMSD) of Bsurface atoms from AIMD simulations of LM2 at 300 K, referenced to relaxed LM2 structure.
