Email this article Structure of the (O@Nb6O18)8– and (O@Ta6O18)8– Clusters: A Quantum-Chemical Study
- Authors: Makarova M.V.1, Semenov S.G.1, Bedrina M.E.2, Titov A.V.1
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Affiliations:
- Konstantinov Petersburg Institute of Nuclear Physics
- St. Petersburg State University
- Issue: Vol 88, No 11 (2018)
- Pages: 2432-2434
- Section: Letters to the Editor
- URL: https://journal-vniispk.ru/1070-3632/article/view/222562
- DOI: https://doi.org/10.1134/S1070363218110282
- ID: 222562
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Abstract
The symmetry (Oh) and internuclear distances in (O@Nb6O18)8–/aq, (O@Ta6O18)8–/aq, O@Nb6O18(Na/K)8, and O@Ta6O18(Na/K)8 clusters were determined by DFT PBE0 calculations. The models of a multicharged cluster in a polarizable aqueous medium and a cluster stabilized by the Na+ and K+ cations provide the agreement of calculations for the hexaniobate and hexatantalate octaanions wuth X-ray diffraction data.
About the authors
M. V. Makarova
Konstantinov Petersburg Institute of Nuclear Physics
Email: info@pleiadesonline.com
Russian Federation, Gatchina, Orlova Roshcha, 188300
S. G. Semenov
Konstantinov Petersburg Institute of Nuclear Physics
Email: info@pleiadesonline.com
Russian Federation, Gatchina, Orlova Roshcha, 188300
M. E. Bedrina
St. Petersburg State University
Email: info@pleiadesonline.com
Russian Federation, St. Petersburg
A. V. Titov
Konstantinov Petersburg Institute of Nuclear Physics
Email: info@pleiadesonline.com
Russian Federation, Gatchina, Orlova Roshcha, 188300
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