First principle study on the interactions of Au(Ag2S)n (n = 1–8) with Hg0 and Hg2

First principle study on the interactions of Au(Ag 2 S) n with Hg 0 and Hg 2+ have been carried out. Au(Ag 2 S) n clusters can absorb Hg 0 and Hg 2+ . As n increases, the structure of Au(Ag 2 S) n clusters changes from open to cage structure. For Au(Ag 2 S) n Hg and Au(Ag 2 S) n Hg 2+ clusters, the structures can hardly keep cage structure. Stability analysis reveals that Au(Ag 2 S) n ( n = 7), Au(Ag 2 S) n Hg ( n = 5, 8) and Au(Ag 2 S) n Hg 2+ ( n = 1, 4, 8) clusters are more stable than other size clusters. Hg 0 is mainly physically adsorbed on Au(Ag 2 S) n clusters, while Hg 2+ can chemically absorbed on Au(Ag 2 S) n clusters for n = 1–8. According to the projected density of states (PDOS) properties, the energies of s , p and d orbitals shift before and after bonding. According to electron localization function (ELF) and non-covalent interactions (NCI) analysis, non-covalent interactions present in Au(Ag 2 S) 8 Hg and Au(Ag 2 S) 8 Hg 2+ clusters, what’s more, it can play a role in stabilizing the clusters. From the thermodynamic point of view, the formation reactions of Au(Ag 2 S) n Hg 2+ are spontaneous, while the formation reactions of Au(Ag 2 S) n Hg are nonspontaneous. After the formation reaction of Au(Ag 2 S) n Hg, the charges of Hg increase, while those of Hg 2+ decrease.