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 M 13 (M = Pd, Au) nano-building-blocks. Single-crystal X-ray diffraction analysis revealed that the two Pd 1 Au 12 icosahedrons were linked by five halogen linkages, and the assembled structure was determined to be Pd 2 Au 23 (PPh 3 ) 10 Br 7 . The finding of Au–halogen linkages in the rod-like M 25 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.