Magnetic Coupling Control in Triangulene Dimers

23 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Triangulenes with inherent spin polarization are promising candidates for realizing metal-free magnetism. However, controlling and enhancing the magnetic interactions between the monomers are required for their application in molecular spintronics. Herein, we investigate 24 triangulene dimers using first-principles calculations and demonstrate their tunable magnetic coupling (J), achieving strong J values of up to -128 meV. We further establish a positive correlation between bandgap, electronic coupling and antiferromagnetic interaction. By twisting the molecular fragments, we regulate and boost the J at planar configurations. We realize ferromagnetic coupling in nitrogen-doped triangulene dimers at both planar and largely twisted configurations, representing the first example of ferromagnetic triangulene dimers. We provide a practical strategy for enhancing magnetic coupling and open up new avenues for metal-free ferromagnetism.


density-functional theory
magnetic coupling

Supplementary materials

Supporting Information
This is the Supporting Information as detailed in the manuscript text.


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