2020
DOI: 10.1021/acs.chemmater.0c03718
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Spin and Phonon Design in Modular Arrays of Molecular Qubits

Abstract: The transformative applications of quantum information science (QIS) require precise design and integration of networks of qubits, the fundamental units of QIS systems. Chemical synthesis is a powerful approach, offering routes to modular, atomically precise arrangements of identical qubits. Herein, we employed the versatility of framework chemistry to investigate spin and lattice dynamics of the expanded copper(II) porphyrinic framework Zr−Cu−NU-1102 (2) possessing Cu−Cu distances of 18.0 Å. Pulse electron pa… Show more

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Cited by 61 publications
(98 citation statements)
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“…Other excited states correspond to the following configurations: 3rd -with unpaired 3dyz electron and 4th -with unpaired 3dxy electron. The 3rd and 4th excited state are well separated, suggesting that structure 2 is geometrically Please do not adjust margins Please do not adjust margins 72,[86][87][88][89][90] The inclusion of NEVPT2 dynamic corrections for compound 1 shifts the 1 st excited state ~3000 cm -1 up from the ground state, and ~4000 cm -1 for the 2 nd , 3 rd and 4 th exited states. Difference between the 1 st excited state and 2 nd excited state is enlarged from ~700 cm -1 to ~1600 cm -1 .…”
Section: Ab Initio Approachesmentioning
confidence: 99%
“…Other excited states correspond to the following configurations: 3rd -with unpaired 3dyz electron and 4th -with unpaired 3dxy electron. The 3rd and 4th excited state are well separated, suggesting that structure 2 is geometrically Please do not adjust margins Please do not adjust margins 72,[86][87][88][89][90] The inclusion of NEVPT2 dynamic corrections for compound 1 shifts the 1 st excited state ~3000 cm -1 up from the ground state, and ~4000 cm -1 for the 2 nd , 3 rd and 4 th exited states. Difference between the 1 st excited state and 2 nd excited state is enlarged from ~700 cm -1 to ~1600 cm -1 .…”
Section: Ab Initio Approachesmentioning
confidence: 99%
“…Interestingly, although the monodentate coordination of H2O results in higher deviation from the NNN-OH2 plane in 2 than chemically equivalent NNN-(OH)Me in 1, this effect seems to be more profound than distortions in the planes (B) and (C) associated with coordinating methoxy/ethoxy moieties of the reduced ligand. This can be understood when considering that the spin-active nitrogen atoms have the negative effect on the SIM/qubit behaviour 72,73 , which is however minimized within the square planar coordination environment.…”
Section: Shape Analysismentioning
confidence: 99%
“…SHAPE analysis (see Section 2.3) also shows that for 1 the deviations for the plane N2-N9-N17-MeOH from the perfectly square planar disposition are significantly smaller than in compound 2, which is most preferred for QIP systems. 72,73 To gain insight into relaxation processes of the compounds, we performed the pulsed EPR spectra in Q-band down to liquid helium temperatures. The relaxation time T1 determined for both compounds are presented in Figures S23 and S24.…”
Section: Cw-epr and Pulsed Epr Studiesmentioning
confidence: 99%
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