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Exploiting clock transitions for the chemical design of resilient molecular spin qubits

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Exploiting clock transitions for the chemical design of resilient molecular spin qubits

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dc.contributor.author	Giménez-Santamarina, Silvia
dc.contributor.author	Cardona Serra, Salvador
dc.contributor.author	Clemente Juan, Juan Modesto
dc.contributor.author	Gaita Ariño, Alejandro
dc.contributor.author	Coronado Miralles, Eugenio
dc.date.accessioned	2021-05-26T14:22:20Z
dc.date.available	2021-05-26T14:22:20Z
dc.date.issued	2020
dc.identifier.citation	Giménez-Santamarina, Silvia Cardona Serra, Salvador Clemente Juan, Juan Modesto Gaita Ariño, Alejandro Coronado Miralles, Eugenio 2020 Exploiting clock transitions for the chemical design of resilient molecular spin qubits Chemical Science 11 39 10718 10728
dc.identifier.uri	https://hdl.handle.net/10550/79456
dc.description.abstract	Molecular spin qubits are chemical nanoobjects with promising applications that are so far hampered by the rapid loss of quantum information, a process known as decoherence. A strategy to improve this situation involves employing so-called Clock Transitions (CTs), which arise at anticrossings between spin energy levels. At CTs, the spin states are protected from magnetic noise and present an enhanced quantum coherence. Unfortunately, these optimal points are intrinsically hard to control since their transition energy cannot be tuned by an external magnetic field; moreover, their resilience towards geometric distortions has not yet been analyzed. Here we employ a python-based computational tool for the systematic theoretical analysis and chemical optimization of CTs. We compare three relevant case studies with increasingly complex ground states. First, we start with vanadium(IV)-based spin qubits, where the avoided crossings are controlled by hyperfine interaction and find that these S ¼ 1/2 systems are very promising, in particular in the case of vanadyl complexes in an L-band pulsed EPR setup. Second, we proceed with a study of the effect of symmetry distortions in a holmium polyoxotungstate of formula [Ho(W5O18)2]9 where CTs had already been experimentally demonstrated. Here we determine the relative importance of the different structural distortions that causes the anticrossings. Third, we study the most complicated case, a polyoxopalladate cube [HoPd12(AsPh)8O32]5 which presents an unusually rich ground spin multiplet. This system allows us to find uniquely favorable CTs that could nevertheless be accessible with standard pulsed EPR equipment (X-band or Q-band) after a suitable chemical distortion to break the perfect cubic symmetry. Since anticrossings and CTs constitute a rich source of physical phenomena in very different kinds of quantum systems, the generalization of this study is expected to have impact not only in molecular spin science but also in other related fields such as molecular photophysics and photochemistry.
dc.language.iso	eng
dc.relation.ispartof	Chemical Science, 2020, vol. 11, num. 39, p. 10718-10728
dc.subject	Quàntums, Teoria dels
dc.subject	Química
dc.title	Exploiting clock transitions for the chemical design of resilient molecular spin qubits
dc.type	journal article	es_ES
dc.date.updated	2021-05-26T14:22:20Z
dc.identifier.doi	10.1039/D0SC01187H
dc.identifier.idgrec	139126
dc.rights.accessRights	open access	es_ES