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Experimental and theoretical investigation on binary anionic clusters of Al m Bi n −
Author(s) -
Sun Zhang,
Zhu Qihe,
Gao Zhen,
Tang Zichao
Publication year - 2009
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.4171
Subject(s) - chemistry , reflectron , cluster (spacecraft) , density functional theory , mass spectrum , crystallography , zintl phase , mass spectrometry , gas phase , ion , atomic physics , analytical chemistry (journal) , magic number (chemistry) , binary number , binding energy , computational chemistry , electronic structure , time of flight mass spectrometry , ionization , crystal structure , physics , arithmetic , organic chemistry , chromatography , mathematics , computer science , programming language
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 ≤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 (Δ) 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. Copyright © 2009 John Wiley & Sons, Ltd.