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Toward multifunctional molecular cells for quantum cellular automata: exploitation of interconnected charge and spin degrees of freedom

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Toward multifunctional molecular cells for quantum cellular automata: exploitation of interconnected charge and spin degrees of freedom

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dc.contributor.author	Palii, Andrew
dc.contributor.author	Clemente Juan, Juan Modesto
dc.contributor.author	Rybakov, Andrey
dc.contributor.author	Aldoshin, Sergey
dc.contributor.author	Tsukerblat, Boris
dc.date.accessioned	2022-04-29T12:54:03Z
dc.date.available	2022-06-07T04:45:06Z
dc.date.issued	2021
dc.identifier.citation	Palii, Andrew Clemente Juan, Juan Modesto Rybakov, Andrey Aldoshin, Sergey Tsukerblat, Boris 2021 Toward multifunctional molecular cells for quantum cellular automata: exploitation of interconnected charge and spin degrees of freedom Physical Chemistry Chemical Physics 23 26 14511 14528
dc.identifier.uri	https://hdl.handle.net/10550/82468
dc.description.abstract	We discuss the possibility of using mixed-valence (MV) dimers comprising paramagnetic metal ions as molecular cells for quantum cellular automata (QCA). Thus, we propose to combine the underlying idea behind the functionality of QCA of using the charge distributions to encode binary information with the additional functional options provided by the spin degrees of freedom. The multifunctional ('smart') cell is supposed to consist of multielectron MV d(n)-d(n+1)-type (1 ≤ n ≤ 8) dimers of transition metal ions as building blocks for composing bi-dimeric square planar cells for QCA. The theoretical model of such a cell involves the double exchange (DE), Heisenberg-Dirac-Van Vleck (HDVV) exchange, Coulomb repulsion between the two excess electrons belonging to different dimeric half-cells and also the vibronic coupling. Consideration is focused on the topical case in which the difference in Coulomb energies of the two excess electrons occupying nearest neighboring and distant positions significantly exceeds both the electron transfer integral and the vibronic energy. In this case the ground spin-state of the isolated square cell is shown to be the result of competition of the second-order DE producing a ferromagnetic effect and the HDVV exchange that is assumed to be antiferromagnetic. In order to reveal the functionality of the magnetic cells, the cell-cell response function is studied within the developed model. The interaction of the working cell with the polarized driver-cell is shown to produce an antiferromagnetic effect tending to suppress the ferromagnetic second-order DE. As a result, under some conditions the electric field of the driver cell is shown to force the working cell to exhibit spin-switching from the state with maximum dimeric spin values to that having minimal spin values.
dc.language.iso	eng
dc.relation.ispartof	Physical Chemistry Chemical Physics, 2021, vol. 23, num. 26, p. 14511-14528
dc.subject	Fisicoquímica
dc.title	Toward multifunctional molecular cells for quantum cellular automata: exploitation of interconnected charge and spin degrees of freedom
dc.type	journal article	es_ES
dc.date.updated	2022-04-29T12:54:03Z
dc.identifier.doi	10.1039/D1CP00444A
dc.identifier.idgrec	151909
dc.embargo.terms	1 year
dc.rights.accessRights	open access	es_ES