Synthesis and Structure of Self-Assembled Pd2Au23(PPh3)10Br7 Nanocluster: Exploiting Factors That Promote Assembly of Icosahedral Nano-Building-Blocks

The essential force of self-assembly in the nanocluster range is not intrinsically understood to date. In this work, the synergistic effect between metals was exploited to render the self-assembly from the icosahedral M13 (M = Pd, Au) nano-building-blocks. Single-crystal X-ray diffraction analysis revealed that the two Pd1Au12 icosahedrons were linked by five halogen linkages, and the assembled structure was determined to be Pd2Au23­(PPh3)10Br7. The finding of Au–halogen linkages in the rod-like M25 nanoclusters has not been previously reported. Furthermore, the calculations on Hirshfeld charge analysis were performed, which implied that the reduced electronic repulsion (induced by the synergistic effect of Pd and Au metals) between two icosahedral units promoted the assembly. This study sheds light on the deep understanding of the essential force of self-assembly from icosahedral nano-building-blocks.