LAUSR

ABSTRACT In this paper, we present a density-functional theory with a particle swarm optimisation algorithm to research the progress of the ligand effects of the gold (Au) structures and growth process of the [Au1L2]n, [Au2L3]n and [Au3L4]n (n = 1–3, L = SCH3, PH2, P(CH3)2,Cl) nanoclusters. Changing of ligand atoms induces minor changes in the Au and Au-L bond lengths. When L = Cl, with increasing n, the size of the Au cores tends to increase, while when L = PH2, with increasing n, the size of Au cores decreases and the length of the ligand protection increases. We give a detailed comparison of the average binding energy, stability, and aromaticity of these clusters and further explain the diverse role of ligand substitution. The order of stability for each ligand, Cl > PH2> SCH3>P(CH3)2, is determined by the average binding energy and the difference between the atomic energies. In addition, the influence of strong Au-Au interactions will weaken the aromaticity of the structure. New nanoclusters that can be widely applied in other fields, and designed by leveraging the ligand effects of the Au structural evolution characteristics.