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Issue 40, 2020
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Appearance of V-encapsulated tetragonal prism motifs in VSi10 and VSi11 clusters

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The structural and electronic properties of V-doped silicon clusters, VSi10−/0 and VSi11−/0, were investigated by using mass-selected anion photoelectron spectroscopy in combination with theoretical calculations. Photoelectron spectroscopy of VSi10 and VSi11 clusters with spectral similarity reveals that the two cluster structures resemble each other. Interestingly, theoretical calculation studies provide definitive evidence of the global minima for the two clusters to be V-encapsulated tetragonal prism motifs with extra Si atoms bicapped and tricapped, respectively. The enhanced stability of the tetragonal prism unit in VSi10 and VSi11 is due to the strong interactions between 3d (V) and 3p (Si) orbitals, and more charge transfers from the Sin framework to the encapsulated V atom. The tetragonal prism unit possessed by both the VSi10 and VSi11 clusters is observed for the first time in the current work, and may offer new ideas in developing components for Si-based nanodevices.

Graphical abstract: Appearance of V-encapsulated tetragonal prism motifs in VSi10− and VSi11− clusters

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Article information

03 Aug 2020
21 Sep 2020
First published
21 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 22989-22996
Article type

Appearance of V-encapsulated tetragonal prism motifs in VSi10 and VSi11 clusters

L. Zhang, B. Yang, D. Li, U. Farooq, X. Xu, W. Zheng and H. Xu, Phys. Chem. Chem. Phys., 2020, 22, 22989
DOI: 10.1039/D0CP04101G

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