Fig. 6
Analysis of the neutral and charged states of Dev. 2. a Ball and stick sketch of the four Si-DB structures of Dev. 2. The blue and white balls are Si and H atoms, respectively. b–e PDOS curves of the spin-up (red) and spin-down (black) states calculated at the four Si-DB locations on Dev. 2 (neutral state). f–i PDOS curves of the spin-up (red) and spin-down (black) states calculated at the four Si-DB locations of Dev. 2 in its charged state Dev. 2′. The tilt angles of the silicon dimers holding the Si-DBs are indicated in the insets. j–m PDOS curves of the spin-up (red) and spin-down (black) states calculated at the coupling positions 4, 3, and 5 in the neutral state Dev. 2 in j and k and the charged state Dev. 2′ in l and m. n, o Three-dimensional STM topographies of the Dev. 2 in its ON (n) and OFF (o) states
