Abstract
The structure, energy, vibrational, and magnetic characteristics of stepwise-hydrogenated borondoped aluminum clusters B@A12H t-2n (n = 1–6) have been calculated by ab initio density functional theory B3LYP method with the basis sets 6-31G* and 6-311+G*. The results are compared with those of analogous calculations of the related series Al@A12H t-2n . The substitution of boron for the endohedral aluminum atom sharply changes the structure of isomers, their arrangement on the energy scale, and their stability toward the elimination of H2 molecules. Differences in the behavior of these properties on varying n in the Al@A12H t-2n and B@A12H t-2n families are traced, and the effect of the dopant on these properties is examined.
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Original Russian Text © O. P. Charkin, N.M. Klimenko, D.O. Charkin, 2006, published in Zhurnal Neorganicheskoi Khimii, 2006, Vol. 51, No. 5, pp. 835–844.
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Charkin, O.P., Klimenko, N.M. & Charkin, D.O. Theoretical study of the isomerism of stepwise-hydrogenated b-doped aluminum clusters BAl12H− 2n (n = 1-6) with the [B@Al12]t- framework. Russ. J. Inorg. Chem. 51, 769–778 (2006). https://doi.org/10.1134/S0036023606050147
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DOI: https://doi.org/10.1134/S0036023606050147