External Electric Field Effects on AFM-like Magnetism in Nitroxide-Functionalized C⁺:C Base Pair

Area of Science:

• Molecular Magnetism
• Spintronics
• Computational Chemistry

Background:

• Development of novel magnetic molecular materials is crucial for advanced spintronic applications.
• Nitroxide diradicals offer potential as building blocks due to their tunable magnetic properties.

Purpose of the Study:

• To computationally design nitroxide diradical base pairs for magnetic molecular materials.
• To investigate the magnetic properties and electric field responses of designed diradical systems.

Main Methods:

• Computational design of nitroxide diradical base pairs.
• Density Functional Theory (DFT) calculations to determine spin-coupling magnitudes (J).
• Analysis of magnetic responses to external electric fields.

Main Results:

• The C+:C12 diradical pair shows a large antiferromagnetic-like (AFM-like) spin-coupling magnitude (J = -3286.681 cm⁻¹).
• Magnetic exchange interaction is highly sensitive to external electric fields, particularly along the Y-direction.
• Electric fields modulate charge polarization and spin density distribution, influencing spin transport and coupling.

Conclusions:

• The C+:C12 system is a promising candidate for magnetic building blocks.
• External electric fields provide a strategy to enhance antiferromagnetic coupling in molecular materials.
• This work offers insights for designing self-assembly magnetic nanomaterials and nanodevices.