2026-04-14T02:24:53Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1887542025-12-04T21:41:16Zcom_2072_1057col_2072_478917col_2072_478933

00925njm 22002777a 4500 dc Maniaki, Diamantoula author Garay-Ruiz, Diego author Barrios Moreno, Leoní Alejandra author Martins, Daniel O.T.A. author Aguilà Avilés, David author Tuna, Floriana author Reta Mañeru, Daniel author Roubeau, Olivier author Bo, Carles author Aromí Bedmar, Guillem author 2022-09-06T16:15:18Z 2022-09-06T16:15:18Z 2022-04-14 2022-09-06T16:15:18Z 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) (H2LA and H2LB are two β-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. Ordinadors quàntics Estructura electrònica Nanotecnologia Quantum computers Electronic structure Nanotechnology Unparalleled selectivity and electronic structure of heterometallic [LnLn'Ln] molecules as 3-qubit quantum gates