Sun Zhang, Zhu Qihe, Gao Zhen, Tang Zichao
Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Molecular Reaction Dynamics, Center of Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China.
Rapid Commun Mass Spectrom. 2009 Sep;23(17):2663-8. doi: 10.1002/rcm.4171.
Al(m)Bi(n)(-) (m = 1-12; n = 1-4) binary cluster anions are generated by laser ablation of a sample composed of Al and Bi, and studied by reflectron time-of-flight mass spectrometry (RTOF-MS) in the gas phase. Some clusters with magic numbers are present in the mass spectrum. The structures of Al(m)Bi(n)(-) (m + n <or=7) clusters are investigated with the density functional theory (DFT) method and the most likely structures are obtained. The calculations of the binding energy (BE), energy gain (Delta) and HOMO-LUMO gaps confirm that the Al(2)Bi(3)(-) cluster has a very stable structure, which agrees well with the experimental results. It is further established that Al(2)Bi(3)(-) can be considered as a gas-phase Zintl analogue that follows Wade's rules and is the analogue of Ga(2)Bi(3)(-) and Sn(5)(2-) Zintl ions.
通过激光烧蚀由铝和铋组成的样品产生Al(m)Bi(n)(-)（m = 1 - 12；n = 1 - 4）二元团簇阴离子，并在气相中通过反射式飞行时间质谱（RTOF-MS）对其进行研究。质谱中存在一些具有幻数的团簇。采用密度泛函理论（DFT）方法研究了Al(m)Bi(n)(-)（m + n≤7）团簇的结构，并得到了最可能的结构。结合能（BE）、能量增益（Δ）和HOMO-LUMO能隙的计算证实Al(2)Bi(3)(-)团簇具有非常稳定的结构，这与实验结果吻合良好。进一步确定Al(2)Bi(3)(-)可被视为遵循韦德规则的气相津特耳类似物，是Ga(2)Bi(3)(-)和Sn(5)(2-)津特耳离子的类似物。
