Articles producció científica> Química Física i Inorgànica

Unparalleled selectivity and electronic structure of heterometallic [LnLn ' Ln] molecules as 3-qubit quantum gates

  • Dades identificatives

    Identificador: imarina:9262028
    Autors:
    Maniaki, DiamantoulaGaray-Ruiz, DiegoBarrios, Leoni A.Martins, Daniel O. T. A.Aguila, DavidTuna, FlorianaReta, DanielRoubeau, OlivierBo, CarlesAromi, Guillem
    Resum:
    Heterometallic lanthanide [LnLn'] coordination complexes that are accessible thermodynamically are very scarce because the metals of this series have very similar chemical behaviour. Trinuclear systems of this category have not been reported. A coordination chemistry scaffold has been shown to produce molecules of type [LnLn'Ln] of high purity, i.e. exhibiting high metal distribution ability, based on their differences in ionic radius. Through a detailed analysis of density functional theory (DFT) based calculations, we discern the energy contributions that lead to the unparalleled chemical selectivity of this molecular system. Some of the previously reported examples are compared here with the newly prepared member of this exotic list, [Er2Pr(LA)(2)(LB)(2)(py)(H2O)(2)](NO3) (1) (H(2)LA and H2LB are two beta-diketone ligands). A magnetic analysis extracted from magnetization and calorimetry determinations identifies the necessary attributes for it to act as an addressable, conditional multiqubit spin-based quantum gate. Complementary ab initio calculations confirm the feasibility of these complexes as composite quantum gates, since they present well-isolated ground states with highly anisotropic and distinct g-tensors. The electronic structure of 1 has also been analyzed by EPR. Pulsed experiments have allowed the establishment of the quantum coherence of the transitions within the relevant spin states, as well as the feasibility of a coherent control of these states via nutation experiments.
  • Altres:

    Autor segons l'article: Maniaki, Diamantoula; Garay-Ruiz, Diego; Barrios, Leoni A.; Martins, Daniel O. T. A.; Aguila, David; Tuna, Floriana; Reta, Daniel; Roubeau, Olivier; Bo, Carles; Aromi, Guillem;
    Departament: Química Física i Inorgànica
    Autor/s de la URV: Bo Jané, Carles / Garay Ruiz, Diego
    Paraules clau: Luminescence Ln(iii) Lanthanide complexes Gd Energy-transfer Contraction
    Resum: Heterometallic lanthanide [LnLn'] coordination complexes that are accessible thermodynamically are very scarce because the metals of this series have very similar chemical behaviour. Trinuclear systems of this category have not been reported. A coordination chemistry scaffold has been shown to produce molecules of type [LnLn'Ln] of high purity, i.e. exhibiting high metal distribution ability, based on their differences in ionic radius. Through a detailed analysis of density functional theory (DFT) based calculations, we discern the energy contributions that lead to the unparalleled chemical selectivity of this molecular system. Some of the previously reported examples are compared here with the newly prepared member of this exotic list, [Er2Pr(LA)(2)(LB)(2)(py)(H2O)(2)](NO3) (1) (H(2)LA and H2LB are two beta-diketone ligands). A magnetic analysis extracted from magnetization and calorimetry determinations identifies the necessary attributes for it to act as an addressable, conditional multiqubit spin-based quantum gate. Complementary ab initio calculations confirm the feasibility of these complexes as composite quantum gates, since they present well-isolated ground states with highly anisotropic and distinct g-tensors. The electronic structure of 1 has also been analyzed by EPR. Pulsed experiments have allowed the establishment of the quantum coherence of the transitions within the relevant spin states, as well as the feasibility of a coherent control of these states via nutation experiments.
    Àrees temàtiques: Química Materiais Interdisciplinar General chemistry Farmacia Ciências biológicas iii Ciências biológicas i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Astronomia / física
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    Adreça de correu electrònic de l'autor: carles.bo@urv.cat diego.garay@estudiants.urv.cat
    Identificador de l'autor: 0000-0001-9581-2922
    Data d'alta del registre: 2024-09-07
    Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
    Enllaç font original: https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc00436d
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referència a l'article segons font original: Chemical Science. 13 (19): 5574-5581
    Referència de l'ítem segons les normes APA: Maniaki, Diamantoula; Garay-Ruiz, Diego; Barrios, Leoni A.; Martins, Daniel O. T. A.; Aguila, David; Tuna, Floriana; Reta, Daniel; Roubeau, Olivier; B (2022). Unparalleled selectivity and electronic structure of heterometallic [LnLn ' Ln] molecules as 3-qubit quantum gates. Chemical Science, 13(19), 5574-5581. DOI: 10.1039/d2sc00436d
    DOI de l'article: 10.1039/d2sc00436d
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2022
    Tipus de publicació: Journal Publications
  • Paraules clau:

    Chemistry (Miscellaneous),Chemistry, Multidisciplinary
    Luminescence
    Ln(iii)
    Lanthanide complexes
    Gd
    Energy-transfer
    Contraction
    Química
    Materiais
    Interdisciplinar
    General chemistry
    Farmacia
    Ciências biológicas iii
    Ciências biológicas i
    Chemistry, multidisciplinary
    Chemistry (miscellaneous)
    Chemistry (all)
    Astronomia / física
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