6533b86cfe1ef96bd12c8d77
RESEARCH PRODUCT
Determining Key Local Vibrations in the Relaxation of Molecular Spin Qubits and Single-Molecule Magnets.
Alejandro Gaita-ariñoEugenio CoronadoLuis Escalera-morenoNicolas Suaudsubject
Spin statesCondensed matter physics010405 organic chemistryChemistryRelaxation (NMR)Spin engineering010402 general chemistry01 natural sciencesMolecular physicsNanomagnet0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryMolecular vibrationMagnetQubitGeneral Materials SciencePhysical and Theoretical ChemistryComputingMilieux_MISCELLANEOUSSpin-½description
To design molecular spin qubits and nanomagnets operating at high temperatures, there is an urgent need to understand the relationship between vibrations and spin relaxation processes. Herein we develop a simple first-principles methodology to determine the modulation that vibrations exert on spin energy levels. This methodology is applied to [Cu(mnt)2]2– (mnt2– = 1,2-dicyanoethylene-1,2-dithiolate), a highly coherent complex. By theoretically identifying the most relevant vibrational modes, we are able to offer general strategies to chemically design more resilient magnetic molecules, where the energy of the spin states is not coupled to vibrations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-03-01 | The journal of physical chemistry letters |