Fig. 5: The spin-polarized local density of states projected onto the center Fe atom. | Nature Communications

Fig. 5: The spin-polarized local density of states projected onto the center Fe atom.

From: Breaking a dative bond with mechanical forces

Fig. 5: The spin-polarized local density of states projected onto the center Fe atom.

a CO-FePc on Cu(111) with two O-C-Fe angles, 176° (at equilibrium, solid curves) and 154° (manually rotated, Fe-C and C=O bond lengths are fixed during rotation, dashed curves), net magnetic moment = 0.0 µB. b FePc on Cu(111), net magnetic moment = 1.2 µB. c CO-FePc without a substrate, net magnetic moment = 0.0 µB. In a, the top inset shows a 2D vertical profile of the total electron density across the Fe atom. The black arrow indicates a 2D horizontal profile in between the complex and the Cu surface where the red dashed rectangle encloses the two bridge Cu atoms underneath the center Fe. d The HOMO of the system (around the center Fe atom). A wireframe view of the orbitals is overlapped with a 2D vertical profile of the electron density. Electron density figures are presented in Red-Green-Blue scale (red/blue: higher/lower electron density). Isosurface value = 10−5 e/bohr3.

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