PM7-MD trajectories for B-doped graphene

MOLECULAR TRAJECTORIES forBoron Doping of Graphene – Pushing the LimitBoron-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.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.