Issue 11, 2021

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

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

Supplementary files

Article information

Article type
Paper
Submitted
14 Jan 2021
Accepted
22 Feb 2021
First published
22 Feb 2021

New J. Chem., 2021,45, 5266-5271

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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