Extended Data Fig. 4: Density functional theory calculations of catalytic (on Cu) and thermal (in vacuum) cracking of two molecules.
From: Disorder-tuned conductivity in amorphous monolayer carbon
a,b, The predicted reaction process and energy profiles of splitting the molecules (without Br) without (a) and with (b) BN doping into carbon chains. The reaction energy is defined as the energy of the final state minus that of the initial state. c, The calculated decomposition route and energy barriers for A3-2 (CH3-CH2-CH3) cracking on Cu. d, The formation energy (ΔE) per carbon atom on the Cu(100) surface for C, C-C and C-C-C. For n carbon atoms, ΔE is defined as ΔE = (Etotal − nEC − ECu)/n, in which Etotal, EC and ECu are the energies of the absorbed system, a single carbon atom in vacuum and a Cu surface, respectively. e, The absorption energy (ΔE) of CxHy species on the Cu(100) surface. The absorption energy ΔE is defined as ΔE = (Etotal − nECxHy − ECu)/n. f, Reaction enthalpies for 1D linear chains forming 2D compact clusters. mCx + nCy on the x label means the combination of m Cx and n Cy carbon chains. C5-C6 (containing nine carbon atoms) represents a pentagon sharing an edge with a hexagon and the same notation applies for C6-C6, C5-C7 and C6-C7.
