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The Existence of a Designer Al=Al Double Bond in the LiAl 2 H 4 − Cluster Formed by Electronic Transmutation
Author(s) -
Lundell Katie A.,
Zhang Xinxing,
Boldyrev Alexander I.,
Bowen Kit H.
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201710338
Subject(s) - nuclear transmutation , cluster (spacecraft) , physics , crystallography , atomic physics , chemistry , nuclear physics , computer science , operating system , neutron
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 LiAl 2 H 4 − cluster that confirm the formation of a conventional Al=Al double bond. Comprehensive searches for the most stable structures of the LiAl 2 H 4 − cluster have shown that the global minimum isomer I possesses a geometric structure which resembles that of Si 2 H 4 , 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.