Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@C20Hn-C20Hn@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study.

We designed nine endohedral dodecahedrane heterodimers H@C20Hn-C20Hn@M (M = Cu, Ag, and Au, n = 15, 18, and 19) that may act as single-molecule spin switches, and we predicted theoretically that the ground states of the dimmers shift from low-spin states (S = 0) to the high-spin states (S = 1) under an external electric field applied parallel or perpendicular to the molecular symmetry axes, consisting well with the analyses of Stark effect. Molecular orbitals analyses provide an intuitive insight into the spin crossover behavior. This study expands the application of endohedral chemistry and provides new molecules for designing single-molecule spin switch.