Electrically switchable magnetic exchange in the vibronic model of linear mixed valence triferrocenium complex

Area of Science:

• Molecular magnetism
• Quantum computing materials

Background:

• Mixed-valence (MV) triferrocenium complexes exhibit potential for molecular quantum logic gates.
• Understanding electric-field control of magnetic superexchange is crucial for molecular spintronics.

Purpose of the Study:

• To develop a vibronic model for electric-field control of antiferromagnetic superexchange in MV triferrocenium complexes.
• To investigate the role of vibronic coupling in hole delocalization and magnetic switching.

Main Methods:

• Development of a vibronic model incorporating electronic interactions and vibronic coupling.
• Adaptation of the Piepho-Krauzs-Shatz (PKS) model for linear triferrocenium complexes.
• Reduction of a three-mode vibronic problem to a two-mode problem using symmetry-adapted molecular vibrations.

Main Results:

• The vibronic coupling significantly impacts the degree of hole localization among iron centers.
• Electric-field control of antiferromagnetic superexchange was demonstrated.
• Vibronic coupling influences electric-field-induced transformations and the abruptness of switching behavior.

Conclusions:

• The developed vibronic model provides insight into electric-field control of magnetic exchange in MV triferrocenium complexes.
• Vibronic coupling is a key factor in achieving electrically switchable magnetic properties for quantum applications.
• The findings are important for designing molecular materials for quantum information processing.