Structural and Electronic Properties of Small Stoichiometric (Li2O2)n Clusters and Relevance to Li–O2 Batteries

Stoichiometric (Li 2 O 2 ) n clusters ( n  = 1–6) were systematically studied by density functional theory calculations with hybrid B3LYP functional. The most stable structures of these clusters are triplet except for the Li 2 O 2 monomer. In the Li 2 O 2 monomer, the closed shell singlet is strongl...

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