Greatly Enhanced Electron Affinities of Au2 n Cl Clusters (n = 1-4): Effects of Chlorine Doping

Yuan Ma; Shen Bian; Yingying Shi; Xingting Fan; Xianglei Kong

doi:10.1021/acsomega.9b01981

Greatly Enhanced Electron Affinities of Au_{2 n} Cl Clusters (n = 1-4): Effects of Chlorine Doping

ACS Omega. 2019 Oct 10;4(17):17295-17300. doi: 10.1021/acsomega.9b01981. eCollection 2019 Oct 22.

Authors

Yuan Ma¹, Shen Bian¹, Yingying Shi¹, Xingting Fan¹, Xianglei Kong¹

Affiliation

¹ Tianjin Key Lab for Rare Earth Materials and Applications & State Key Laboratory of Elemento-organic Chemistry, Collage of Chemistry and Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071, China.

Abstract

Au_2n Cl^- (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 Au_2n Cl (n = 1-4) clusters are much larger than those of corresponding pure Au_2n 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 M _n X _m (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 Au_2n Cl^- clusters, which is the main reason for the large electron affinities of the corresponding neutral species.