An octacoordinated Nb atom in the NbAl8H8+ cluster

Ferrari, Piero; Pham, Hung Tan; Vanbuel, Jan; Nguyen, Minh Tho; Fielicke, André; Janssens, Ewald

doi:10.1039/D1CC03554A

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An octacoordinated Nb atom in the NbAl₈H₈⁺ cluster

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Fielicke, André
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Ferrari_NbAl8H8_authorversion.pdf
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引用

Ferrari, P., Pham, H. T., Vanbuel, J., Nguyen, M. T., Fielicke, A., & Janssens, E. (2021). An octacoordinated Nb atom in the NbAl₈H₈⁺ cluster. Chemical Communications, 57(75), 9518-9521. doi:10.1039/D1CC03554A.

引用: https://hdl.handle.net/21.11116/0000-0009-24BA-D

要旨

The NbAl₈H₈⁺ cluster was formed in a molecular beam and characterized by mass spectrometry and infrared spectroscopy. Density functional theory calculations show the lowest-energy isomer is a high symmetry singlet with the Nb atom placed at the center of a distorted hexagonal Al ring and coordinated by two AlH moieties, therefore exhibiting octacoordination. The unprecedented high-symmetric geometry is attributed to the 20 valence electrons; the central Nb atom adheres to the 18-electron rule and two additional delocalized electrons stabilize the hexagonal ring.