Theoretical Evaluation of [V IV (α-C 3 S 5 ) 3 ] 2– as Nuclear-Spin-Sensitive Single-Molecule Spin Transistor

In a straightforward application of molecular nanospintronics to quantum computing, single-molecule spin transistors can be used to measure nuclear spin qubits. Conductance jumps accompany electronic spin flips at the so-called anticrossings between energy levels, which take place only at specific magnetic fields determined by the nuclear spin state. To date, the only molecular hardware employed for this technique has been the terbium(III) bis(phthalocyaninato) complex. Here we explore theoretically whether a similar behavior is expected for a highly stable molecular spin qubit, the vanadium tris-dithiolate complex [VIV(α-C3S5)3]2–. We consider such a molecule between two gold electrodes an…