The Existence of a Designer Al=Al Double Bond in the LiAl2H4 − Cluster Formed by Electronic Transmutation

Katie A. Lundell, Utah State University
Xinxing Zhang, The Johns Hopkins University
Alexander I. Boldyrev, Utah State University
Kit H. Bowen Jr., Johns Hopkins University


The Al=Al double bond is elusive in chemistry. Herein we report the results obtained via combined photoelectron spectroscopy and ab initio studies of the LiAl2H4 cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl2H4 cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si2H4, demonstrating a successful example of the transmutation of Al atoms into Si atoms by electron donation. Theoretical simulations of the photoelectron spectrum discovered the coexistence of two isomers in the ion beam, including the one with the Al=Al double bond.