PM7-MD trajectories for B-doped graphene

MOLECULAR TRAJECTORIES forBoron Doping of Graphene – Pushing the Limit<br>Boron-doped derivatives of graphene are intensely investigated due to their electronic and catalytic properties. The maximum experimentally observed concentration of boron atoms in graphite amounts to 2.35% at 2350 K. Employing quantum chemistry coupled with molecular dynamics, we identify the theoretical doping limit for the single-layer graphene at different temperatures, demonstrating that it is possible to achieve much higher boron doping concentrations. According to the computations, 33.3 mol% of boron does not significantly undermine thermal stability, whereas 50 mol% of boron results in critical backbone deformations. Even though boron is less electro-negative than carbon, it tends to act as an electron acceptor in the vicinity of C-B bonds. The dipole moment of B-doped graphene depends strongly on the distribution of dopant atoms within the sheet. Compared with N-doped graphene, the dopant-dopant bonds are less destructive in the present system. The reported results motivate efforts to synthesize highly B-doped graphene for semiconductor and catalytic applications. The theoretical predictions can be validated through direct chemical synthesis.<br><br>The visualized molecular trajectories represent the last 20ps of the thermal motion in every system. The file names are self-explanatory. 1B_per_ring - one boron atom per the hexagonal ring.3B_per_ring - three boron atoms per the hexagonal ring.B-B-B_chains - boron-boron covalent bonds within B-doped graphene.