Prediction and characterization of novel polynuclear superalkali cations.

Abstract

A series of polynuclear superalkali cations YLi(3)(+) (Y = O(2), CO(4), C(2)O(4), and C(2)O(6)) have been studied using ab initio method. The structural characters and stabilities of these systems are found to be related to the nature of the central cores. In the lowest-energy structure of the C(2)O(4)Li(3)(+) cations, the central group features a slight… (More)
DOI: 10.1039/c2dt31429k

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