Articles producció científica> Química Física i Inorgànica

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

  • Datos identificativos

    Identificador: imarina:9262028
    Autores:
    Maniaki, DiamantoulaGaray-Ruiz, DiegoBarrios, Leoni A.Martins, Daniel O. T. A.Aguila, DavidTuna, FlorianaReta, DanielRoubeau, OlivierBo, CarlesAromi, Guillem
    Resumen:
    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.
  • Otros:

    Autor según el artículo: 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;
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: Bo Jané, Carles / Garay Ruiz, Diego
    Palabras clave: Luminescence Ln(iii) Lanthanide complexes Gd Energy-transfer Contraction
    Resumen: 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.
    Áreas temáticas: Química Materiais Interdisciplinar General chemistry Farmacia Ciências biológicas iii Ciências biológicas i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Astronomia / física
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: carles.bo@urv.cat diego.garay@estudiants.urv.cat
    Identificador del autor: 0000-0001-9581-2922
    Fecha de alta del registro: 2024-09-07
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc00436d
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Chemical Science. 13 (19): 5574-5581
    Referencia 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 del artículo: 10.1039/d2sc00436d
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2022
    Tipo de publicación: Journal Publications
  • Palabras clave:

    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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