Ma Yuan, Bian Shen, Shi Yingying, Fan Xingting, Kong Xianglei
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.
ACS Omega. 2019 Oct 10;4(17):17295-17300. doi: 10.1021/acsomega.9b01981. eCollection 2019 Oct 22.
Au Cl ( = 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 Cl ( = 1-4) clusters are much larger than those of corresponding pure Au clusters. Among them, the electron affinity of AuCl is 4.02 eV, which can be defined as a very unique superhalogen that is quite different from classical ones of M X (M = metal, X = halogen, and < ). 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 Cl clusters, which is the main reason for the large electron affinities of the corresponding neutral species.
通过激光烧蚀质谱法和理论计算对AuClₙ（n = 1 - 4）团簇进行了研究。有趣的是发现中性AuClₙ（n = 1 - 4）团簇的电子亲和能比相应的纯金团簇大得多。其中，AuCl的电子亲和能为4.02 eV，这可以被定义为一种非常独特的超卤素，与经典的MₓXₙ（M = 金属，X = 卤素，且n < x）有很大不同。自然键轨道和最高占据分子轨道分析表明，在这些阴离子AuClₙ团簇中，额外的电子主要离域在带正电的金属部分上，这是相应中性物种具有大电子亲和能的主要原因。
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