The values in brackets are the relative energies (eV). Note that structures of a1/b1/c1/d1 (TBBT as ligand) and a2 (CHT as ligand) are experimentally determined. The arrows in blue and green denote the one-dimensional and two-dimensional growth, respectively. According to the relative energies, b2 of Au36(SR)24 and d2 of Au52(SR)32 are the most potential candidates among the predicted isomers. Color labels: green = S, blue/magenta/yellow = Au. The C and H atoms are omitted for clarity.