A systematic theoretic study on clusters containing edge-bridged octahedral metal units [Nb 6Cl 12] n (n = 2, 3, or 4) and a large variety of ligands has been performed. The benchmark results on the [Nb 6Cl 12 i] n+ and [Nb 6Cl 12 iCl 6 a] n (n = 2, 3 or 4) cluster units demonstrated the reliability of GGA PBE functional in combination with ZORA TZP basis set for the Nb-containing coordination compounds. The geometrical, electronic, and vibrational properties of large variety of substituted Nb 6Cl 12 iY 6 a clusters have been provided. One-and two-dimensional structures with a [Nb 6Cl 12 i (Bipyr) xCl 6-x a] (x = 2 and 4) building blocks have been proposed as good and stable candidates for new coordination polydimensional materials.
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Acknowledgments This work was partially supported by the European Union (EU-NMP-India-CP-FP 233482 HYPOMAP). T. M. expresses her gratitude to the Alexander von Humboldt Foundation for a short-term research fellowship. We thank Prof. Martin Köc-kerling, Rostock for inspiring discussions and for providing unpublished experimental results.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry