Greatly Enhanced Electron Affinities of Au2nCl Clusters (n = 1–4): Effects of Chlorine Doping

摘要

Au2nCl– (n = 1–4) clusters are investigated by both laser ablation mass spectrometry and theoretical calculations. It is interesting to find that the electron affinities of neutral Au2nCl (n = 1–4) clusters are much larger than those of corresponding pure Au2n clusters. Among them, the electron affinity of Au2Cl is 4.02 eV, which can be defined as a very unique superhalogen that is quite different from classical ones of MnXm (M = metal, X = halogen, and n m). Natural bond orbital and highest occupied molecular orbital analyses indicate that the extra electron is predominantly delocalized over the positively charged metal moiety in these anionic Au2nCl– clusters, which is the main reason for the large electron affinities of the corresponding neutral species.