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Several forms of carbon-based magnetic materials, i.e. single radicals, radical dimers, and alternating stacks of radicals and diamagnetic molecules, have been investigated using density-functional theory with dispersion correction and full geometry optimization. Our calculated results demonstrate that the CH (R) radical has a spin of ½. However, in its [R] dimer structure, the net spin becomes zero due to antiferromagnetic spin-exchange between radicals. To avoid antiferromagnetic spin-exchange of identical face-to-face radicals, eight alternating stacks, R/D/R (with m = 3-10), were designed. Our calculated results show that charge transfer (Δ) between R radicals and the diamagnetic molecule D occurs with a mechanism of spin exchange () in stacks. The more electrons that transfer from R to D, the stronger the ferromagnetic spin-exchange in stacks. In addition, our calculated results show that Δ can be tailored by adjusting the electron affinity ( ) of D. The correlation between Δ, , m, and is discussed. These results give some hints for the design of new ferromagnetic carbon-based materials.


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