Experimental and theoretical investigation on binary anionic clusters of Al(m)Bi(n)(-).
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.
Sun
Zhang
Z
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.
Zhu
Qihe
Q
Gao
Zhen
Z
Tang
Zichao
Z