On the mechanism of the photoinduced magnetism in copper octacyanomolybdates.
Ab initio calculations show that a possible mechanism for the photomagnetism in copper octacyanomolybdate compounds consists of the initial excitation of the diamagnetic Cu(II)-Mo(IV-CS) pair to a Cu(II)-Mo(IV-T) state, whose geometry relaxation stabilizes the magnetic doublet and quartet states.
Carvajal
Maria-Angels
MA
Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Carrer Marcellí Domingo, s/n, 43007, Tarragona, Spain. mariaangels.carvajal@urv.cat
Reguero
Mar
M
de Graaf
Coen
C