The anionic state of the icosahedral W@Au12 cluster offers a rare example of a Jahn-Teller (JT) instability in an icosahedral fourfold degenerate Γ8 spinor level. The JT energy splittings of the ground Γ8 and excited sixfold degenerate Γ9 splittings in the vicinity of the degeneracy point are calculated with relativistic density functional theory. The results are very well explained by a first-order coupling model, based on the orbital instability of the spherical d-shell of the cluster. In addition the pentagonal JT minimum has been determined. It presents a remarkable example of an auro-sandwich type compound.
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December 2024
NanoScience Technology Center, University of Central Florida Orlando, Orlando, FL, 32826, USA.
Manganese-based materials are essential for developing safe, cost-effective, and environmentally sustainable rechargeable batteries, which are critical for advancing clean energy technologies. However, the high spin state of the Mn cation triggers a pronounced Jahn-Teller effect and phase transformations during cycling, leading to structural instability and reduced electrochemical performance of the Mn-based cathodes. This review provides a fundamental understanding of the Jahn-Teller effect, highlights recent strategies to mitigate the high spin state of Mn, and offers insights into future research directions aimed at overcoming the Jahn-Teller effect to enhance the performance of next-generation Mn-based cathodes for rechargeable batteries.
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November 2024
Institute of Physical Chemistry and Chemical Physics STU, Radlinskeho 9, SK-81237 Bratislava, Slovakia.
The distortions and instability of high-symmetry configurations of polyatomic systems in nondegenerate states are usually ascribed to the pseudo-Jahn-Teller effect (PJTE). The geometries of hypericin, isohypericin, and fringelite D were optimized within various symmetry groups. Group-theoretical treatment and (TD-)DFT calculations were used to identify the corresponding electronic states during the symmetry descent.
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January 2025
Department of Nano Science and Materials, Central University of Jammu, J&K, India.
J Chem Phys
October 2024
Department of Chemical Science, Indian Institute of Science Education and Research Kolkata, Mohanpur 741246, India.
Nonadiabatic quantum dynamics are carried out to illustrate the photoionized spectrum of the cyanopropyne (CH3-C≡C-C≡N) as reported in recent experimental measurements [Lamarre et al., J. Mol.
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October 2024
Laboratory for Quantum Magnetism, Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller effect, where the lifting of orbital degeneracy proceeds through lattice distortions. Here we demonstrate that a highly-symmetrical 5d double perovskite BaMgReO, comprising a 3D array of isolated ReO octahedra, represents a rare example of a dynamic Jahn-Teller system in the strong spin-orbit coupling regime.
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