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We report on a study of the electronic and magnetic properties of thetriangular antiferromagnetic $\{Cu_3\}$ single-molecule magnet, based on spindensity functional theory. Our calculations show that the low-energy magneticproperties are correctly described by an effective three-site spin $s=1/2$Heisenberg model, with an antiferromagnetic exchange coupling $J \approx 5$meV. The ground state manifold of the model is composed of two degenerate spin$S=1/2$ doublets of opposite chirality. Due to lack of inversion symmetry inthe molecule these two states are coupled by an external electric field, evenwhen spin-orbit interaction is absent. The spin-electric coupling can be viewedas originating from a modified exchange constant $\delta J$ induced by theelectric field. We find that the calculated transition rate between the chiralstates yields an effective electric dipole moment $d = 3.38\times 10^{-33} {\rmC\ m} \approx e 10^{-4}a$, where $a$ is the Cu separation. For externalelectric fields ${{\varepsilon}} \approx 10^8$ V/m this value corresponds to aRabi time $\tau \approx 1$ ns and to a $\delta J$ of the order of a few$\mu$eV.

First-principle studies of spin-electric coupling in a $\{Cu_3\}$ single molecular magnet