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Issue 23, 2019
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Dynamical fluxionality, multiplicity of structural forms, and electronic properties of the B3Si11 cluster: anion photoelectron spectroscopy and theoretical calculations

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Abstract

The geometrical structures and electronic properties of anionic, neutral, and cationic B3Si11 clusters were investigated by performing ab initio calculations combined with size-selected anion photoelectron spectroscopy. The experimental photoelectron spectrum of the B3Si11 anion is reasonably reproduced by theoretical simulations of two competing isomers. The global minimum of the B3Si11 anion is formed by the fusion of a B3Si7 bicapped tetragonal antiprism to a B3Si4 pentagonal bipyramid by sharing a B3 triangle, while that of neutral B3Si11 has a B3-endohedral sandwich structure composed of a Si5 five-membered ring and a Si6 six-membered ring, and that of the B3Si11+ cation adopts a Si11 tricapped tetragonal antiprism with three face-capping B atoms. It is interesting that a Si5 five-membered ring and a Si6 six-membered ring are stabilized by three B atoms in B3Si11. The three B atoms tend to bond with each other to form a B3 triangle with stronger B–B bonds than B–Si bonds. Moreover, neutral B3Si11 exhibits σ + π double delocalized bonding patterns. Anionic, neutral, and cationic B3Si11 clusters have multiplicity of structural forms and their low-lying isomers show dynamical fluxionality. The bond lengths, bond orders, MO, constant electronic charge density surfaces, and PDOS analyses showed that the three B atoms in B3Si11 have strong bonding interactions.

Graphical abstract: Dynamical fluxionality, multiplicity of structural forms, and electronic properties of the B3Si11 cluster: anion photoelectron spectroscopy and theoretical calculations

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Publication details

The article was received on 29 Mar 2019, accepted on 10 May 2019 and first published on 10 May 2019


Article type: Paper
DOI: 10.1039/C9CP01752F
Phys. Chem. Chem. Phys., 2019,21, 12241-12249

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    Dynamical fluxionality, multiplicity of structural forms, and electronic properties of the B3Si11 cluster: anion photoelectron spectroscopy and theoretical calculations

    S. Lu, L. Wu, B. Yin, F. Lin and M. Chao, Phys. Chem. Chem. Phys., 2019, 21, 12241
    DOI: 10.1039/C9CP01752F

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