Figure 1. Ordered phase of HS and LS molecules.

(a) Schematic of molecule 1 with the z axis along the B–Fe–B direction (grey: C atoms, blue: N atoms, pink: B atoms, red: Fe atom and white: H atoms). (b) STM image acquired at 0.3 V in constant height mode showing the mixed spin-state superstructure S_1/3 (<I>=50 pA). Inset, topographic STM image acquired at V=−1.5 V showing the full molecular crystal (I=20 pA). The scale bar corresponds to 2 nm and is common for both images. The lattice vectors of the molecular network (A and B, black) and the S_1/3 superstructure (a and b, white) are indicated. The full (empty) dots indicate the position of the dark (bright) molecules at 0.3 V. (c) Projected density of states (PDOS) on the ligand atoms for the LS state. (d) PDOS on the d-orbitals of the central Fe^II atom for 1 in LS (S=0). (e) PDOS on the d-orbitals of the central Fe^II atom for 1 in HS (S=2) states. For c–e, the energy of HOMOs is set as zero.