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Issue 11, 2021
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Anion photoelectron spectroscopy and quantum chemistry calculations of TaSi16−/0 clusters: global minimum fullerene-like cage structure, bonding and superatom properties

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Abstract

Anion photoelectron spectroscopy combined with quantum chemistry calculations and a particle swarm optimization (CALYPSO) global search algorithm were used to investigate the structural and bonding properties of TaSi16−/0 clusters. The vertical detachment energy (VDE) of TaSi16 was measured to be 3.81 ± 0.08 eV. The global minima of the TaSi16 anion and TaSi16 neutral are confirmed to be a fullerene-like cage structure with the central Ta atom coordinated with nine Si atoms. Molecular orbital analysis shows that TaSi16 possesses σ + π double delocalized bonding patterns and has a large HOMO–LUMO gap. TaSi16 can be viewed as a superatom cluster due to the closed-shell electron configuration of |1S2|1P6|1D10|2S2|1F14|2P6|2D10|1G18|3S2| in terms of the jellium model. Theoretical calculations indicate that both the TaSi16 anion and TaSi16 neutral have aromaticity.

Graphical abstract: Anion photoelectron spectroscopy and quantum chemistry calculations of TaSi16−/0 clusters: global minimum fullerene-like cage structure, bonding and superatom properties

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Article information


Submitted
14 Jan 2021
Accepted
22 Feb 2021
First published
22 Feb 2021

New J. Chem., 2021,45, 5266-5271
Article type
Paper

Anion photoelectron spectroscopy and quantum chemistry calculations of TaSi16−/0 clusters: global minimum fullerene-like cage structure, bonding and superatom properties

S. Lu, New J. Chem., 2021, 45, 5266
DOI: 10.1039/D1NJ00214G

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