Fig. 2: Molecular orbital trend within the 3d transition metal series for MS and MW defects. | Nature Communications

Fig. 2: Molecular orbital trend within the 3d transition metal series for MS and MW defects.

From: A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation

Fig. 2

a The molecular orbital diagram shows the splitting between anti-bonding and bonding state (ΔAB) as well as the splitting with d orbitals (Δd) for a typical MW and MS defect. b A schematic of the bonding and anti-bonding state for different 3d transition metals in MW (blue) and MS (yellow) positions. The conduction band minimum (CBM) and valence band maximum (VBM) are drawn as black lines.

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