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Yuan Yuan and Longjiu Cheng Theoretical prediction for the structures of gas phase lithium oxide clusters: (Li2O)n (n = 1–8) International Journal of Quantum Chemistry 113

Article first published online: 12 JUL 2012 | DOI: 10.1002/qua.24274

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Despite being among the simplest metal-oxide clusters, the determination of the stable structures of small (Li2O)n clusters is very challenging from a theoretical viewpoint. Unbiased global minima search combining genetic algorithms with density functional theory reveals that for n over 3, a tetrahedral unit is found in most of the stable structures. In such a unit, the Li center has a very low charge and is bonded to four O atoms by sp3 interactions.

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