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The geometrical and electronic structures of Al(BO2)n and Al(BO2)n− (n = 1–4) clusters are computed at different levels of theory including density functional theory (DFT), hybrid DFT, double‐hybrid DFT, and second‐order perturbation theory. All aluminum borates are found to be quite stable toward the BO2 and BO2− loss in the neutral and anion series, respectively. Al(BO2)4 belongs to the class of...
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