Toward an Understanding of Ligand Selectivity in Nanocluster Synthesis

L3 L5 L10 spacer flexibility selectivity

We performed scalar relativistic density functional theory (DFT) calculations using the projector augmented wave scheme (PAW) to examine the reactivity and selectivity of diphosphine ligands LM, with the formula PH2(CH2)MPH2 (spacer M = 3, 5), toward small-sized cationic Aun (n = 7-11) nanoclusters. By isolating the ligand-induced contribution to the stability condition, we show that such interaction selectively stabilizes the cationic Au11 cluster. Furthermore, we find that L5

This work has been reported on the Journal Of Physical Chemistry C [S. Hong, G. Shafai, M. Bertino, and T. S. Rahman, J. Phys. Chem. C 115 14478 (2011)]