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Insight Into The Spin-Vibronic Problem of a Mixed Valence Magnetic Molecular Cell for Quantum Cellular Automata

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Insight Into The Spin-Vibronic Problem of a Mixed Valence Magnetic Molecular Cell for Quantum Cellular Automata

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dc.contributor.author	Palii, Andrew
dc.contributor.author	Korchagin, Denis
dc.contributor.author	Aldoshin, Sergey
dc.contributor.author	Clemente Juan, Juan Modesto
dc.contributor.author	Zilberg, Shmuel
dc.contributor.author	Tsukerblat, Boris
dc.date.accessioned	2022-04-29T13:11:44Z
dc.date.available	2022-09-03T04:45:06Z
dc.date.issued	2021
dc.identifier.citation	Palii, Andrew Korchagin, Denis Aldoshin, Sergey Clemente Juan, Juan Modesto Zilberg, Shmuel Tsukerblat, Boris 2021 Insight Into The Spin-Vibronic Problem of a Mixed Valence Magnetic Molecular Cell for Quantum Cellular Automata Chemphyschem 22 17 1754 1768
dc.identifier.uri	https://hdl.handle.net/10550/82469
dc.description.abstract	The effects of the vibronic coupling in quantum cellular automata (QCA) based on the square planar mixed valence (MV) molecular cells comprising four paramagnetic centers (spin cores) and two excess mobile electrons are analyzed in the important particular case when the Coulomb energy gap between the ground antipodal diagonal-type two-electron configurations and the excited side-type configurations considerably exceeds both the one-electron transfer parameter (strong U-limit) and the vibronic stabilization energy. Under such conditions the developed model involves the second-order double exchange, the Heisenberg-Dirac-Van Vleck (HDVV) exchange and the vibronic coupling of the excess electrons with the molecular B-1g-vibration composed of four full-symmetric local vibrations. The latter interaction is shown to significant amplify the ability of the electric field produced by the driver-cell to polarize the excess electrons in the working cell, which can be termed 'the effect of the vibronic enhancement of the cell-cell interaction'. This effect leads to a redetermination of the conditions for switching between different spin-states, as well as to a significant change in the shapes of the cell-cell response functions. The obtained results demonstrate the importance of the vibronic coupling in all aspects (such as description of a free cell and cell-cell response) of the theory of molecular QCA based on MV clusters.
dc.language.iso	eng
dc.relation.ispartof	Chemphyschem, 2021, vol. 22, num. 17, p. 1754-1768
dc.subject	Fisicoquímica
dc.title	Insight Into The Spin-Vibronic Problem of a Mixed Valence Magnetic Molecular Cell for Quantum Cellular Automata
dc.type	journal article	es_ES
dc.date.updated	2022-04-29T13:11:44Z
dc.identifier.doi	10.1002/cphc.202100312
dc.identifier.idgrec	151933
dc.embargo.terms	1 year
dc.rights.accessRights	open access	es_ES