The coherence time of the 17-electron, mixed sandwich complex [CpTi(cot)], (η8-cyclooctatetraene)(η5-cyclopentadienyl)titanium, reaches 34 μs at 4.5 K in a frozen deuterated toluene solution. This is a remarkable coherence time for a highly protonated molecule. The intramolecular distances between the Ti and H atoms provide a good compromise between instantaneous and spin diffusion sources of decoherence. Ab initio calculations at the molecular and crystal packing levels reveal that the characteristic low-energy ring rotations of the sandwich framework do not yield a too detrimental spin-lattice relaxation because of their small spin–phonon coupling. The volatility of [CpTi(cot)] and the accessibility of the semi-occupied, non-bonding d (Formula presented.) orbital make this neutral compound an ideal candidate for single-qubit addressing on surface and quantum sensing in combination with scanning probe microscopy.

Exploring the Organometallic Route to Molecular Spin Qubits: The [CpTi(cot)] Case

Salvadori E.;Chiesa M.
;
2021

Abstract

The coherence time of the 17-electron, mixed sandwich complex [CpTi(cot)], (η8-cyclooctatetraene)(η5-cyclopentadienyl)titanium, reaches 34 μs at 4.5 K in a frozen deuterated toluene solution. This is a remarkable coherence time for a highly protonated molecule. The intramolecular distances between the Ti and H atoms provide a good compromise between instantaneous and spin diffusion sources of decoherence. Ab initio calculations at the molecular and crystal packing levels reveal that the characteristic low-energy ring rotations of the sandwich framework do not yield a too detrimental spin-lattice relaxation because of their small spin–phonon coupling. The volatility of [CpTi(cot)] and the accessibility of the semi-occupied, non-bonding d (Formula presented.) orbital make this neutral compound an ideal candidate for single-qubit addressing on surface and quantum sensing in combination with scanning probe microscopy.
60
5
2588
2593
DFT; electron paramagnetic resonance; metallocene complexes; quantum coherence; titanium
de Camargo L.C.; Briganti M.; Santana F.S.; Stinghen D.; Ribeiro R.R.; Nunes G.G.; Soares J.F.; Salvadori E.; Chiesa M.; Benci S.; Torre R.; Sorace L.; Totti F.; Sessoli R.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/1765157
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