10.1021/acs.jpclett.7b00479.ls01
L. Escalera-Moreno
L.
Escalera-Moreno
N. Suaud
N.
Suaud
A. Gaita-Ariño
A.
Gaita-Ariño
E. Coronado
E.
Coronado
Determining Key Local Vibrations in the Relaxation
of Molecular Spin Qubits and Single-Molecule Magnets
American Chemical Society
2017
first-principles methodology
vibrational modes
Molecular Spin Qubits
Single-Molecule Magnets
relaxation processes
energy levels
2017-04-18 15:15:33
Media
https://acs.figshare.com/articles/media/Determining_Key_Local_Vibrations_in_the_Relaxation_of_Molecular_Spin_Qubits_and_Single-Molecule_Magnets/4884803
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)<sub>2</sub>]<sup>2–</sup> (mnt<sup>2–</sup> = 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.