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Greatly Enhanced Electron Affinities of Au2n Cl Clusters (n = 1-4): Effects of Chlorine Doping.

ABSTRACT: Au2n 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 Au2n Cl (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 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 Au2n Cl- clusters, which is the main reason for the large electron affinities of the corresponding neutral species.

SUBMITTER: Ma Y 

PROVIDER: S-EPMC6811865 | biostudies-other | 2019 Oct

REPOSITORIES: biostudies-other

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Greatly Enhanced Electron Affinities of Au<sub>2<i>n</i></sub> Cl Clusters (<i>n</i> = 1-4): Effects of Chlorine Doping.

Ma Yuan Y   Bian Shen S   Shi Yingying Y   Fan Xingting X   Kong Xianglei X  

ACS omega 20191010 17

Au<sub>2<i>n</i></sub> Cl<sup>-</sup> (<i>n</i> = 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<sub>2<i>n</i></sub> Cl (<i>n</i> = 1-4) clusters are much larger than those of corresponding pure Au<sub>2<i>n</i></sub> clusters. Among them, the electron affinity of Au<sub>2</sub>Cl is 4.02 eV, which can be defined as a very unique superhalogen that is quite different from cl  ...[more]