Fig. 7: DFT reaction study of the dimerization step of 1a.
From: Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions
Top and side views of 1a and 2a-type dimers on (a) Au(111), (b) Ag(111), and (c) h-BN. d The computed reaction energies show that the reaction step is endothermic on Au(111) and Ag(111) and slightly exothermic on h-BN. e Maximum oligomer lengths observed experimentally on Au(111), Ag(111), and h-BN/Cu(111).
