2024
DOI: 10.1039/d3sc04919a
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Ligand field design enables quantum manipulation of spins in Ni2+ complexes

Michael K. Wojnar,
Krishnendu Kundu,
Arailym Kairalapova
et al.

Abstract: Molecular qubits with the potential for optical read-out require careful ligand design to control zero-field splitting, D, for quantum manipulation. We find Ni2+ in a sulfur ligand field in a near-ideal octahedral environment enables quantum control.

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“…The use of the term compressed is by analogy with homoleptic complexes, where compression of two bonds relative to the others will cause a similar splitting of the d orbital levels, and does not imply anything about the relative bond lengths. For d 8 Ni­(II) this leads to a strong easy-axis (Ising) type anisotropy, , and for d 6 Fe­(II) this tends to produce an easy-plane (XY) type anisotropy. , As the true symmetry is below tetragonal, there will be additional small rhombic anisotropy, E , neglected in this approximate treatment. There are two key parameters: the angle between the easy-axis and the M–M vector, ϕ, and the strength of the single ion anisotropy D (Figure ).…”
Section: Discussionmentioning
confidence: 99%
“…The use of the term compressed is by analogy with homoleptic complexes, where compression of two bonds relative to the others will cause a similar splitting of the d orbital levels, and does not imply anything about the relative bond lengths. For d 8 Ni­(II) this leads to a strong easy-axis (Ising) type anisotropy, , and for d 6 Fe­(II) this tends to produce an easy-plane (XY) type anisotropy. , As the true symmetry is below tetragonal, there will be additional small rhombic anisotropy, E , neglected in this approximate treatment. There are two key parameters: the angle between the easy-axis and the M–M vector, ϕ, and the strength of the single ion anisotropy D (Figure ).…”
Section: Discussionmentioning
confidence: 99%