Exploring the Organometallic Route to Molecular Spin Qubits: The [CpTi(cot)] Case
Luana C de Camargo1, Matteo Briganti2,1, Francielli S Santana1
1Department of Chemistry, Federal University of Parana, Centro Politecnico, Jardim das Americas, 81530-900, Curitiba-PR, Brazil.
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 orbital make this neutral compound an ideal candidate for single-qubit addressing on surface and quantum sensing in combination with scanning probe microscopy.
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