Crystal Structure of Barrel-Shaped Chiral Au130(p-MBT)50 Nanocluster

We report the structure determination of a large gold nanocluster formulated as Au-130(p-MBT)(50), where p-MBT is 4-methylbenzenethiolate. The nanocluster is constructed in a four-shell manner, with 55 gold atoms assembled into a two-shell Ino decahedron. The surface is protected exclusively by -S-Au-S- staple motifs, which self-organize into five ripple-like stripes on the surface of the barrel-shaped Au-105 kernel. The Au-130(p-MBT)(50) can be viewed as an elongated version of the Au-102(SR)(44). Comparison of the Au-130(p-MBT)(50) structure with the recently discovered icosahedral Au-133(p-TBBT)(52) nano cluster (where p-TBBT = 4-tert-butylbenzenethiolate) reveals an interesting phenomenon that a subtle ligand effect in the para-position of benzenethiolate can significantly affect the gold atom packing structure, i.e. from the 5-fold twinned Au-55 decahedron to 20-fold twinned Au-55 icosahedron.